AG0034H4

170729-80-3 | 5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one

AG0034H4

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CAS Number	170729-80-3
Catalog Number	AG0034H4(AGN-PC-0Q9RX5)
Chemical Name	5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one
IUPAC Name	3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
InChI	InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
InChI Key	ATALOFNDEOCMKK-OITMNORJSA-N
MDL Number	MFCD08277635
Molecular Formula	C23H21F7N4O3
Molecular Weight	534.4267
NSC Number	748825
SMILES	FC(C=1C=C(C=C(C1)C(F)(F)F)[C@@H](C)O[C@H]1OCCN([C@H]1C1=CC=C(C=C1)F)CC=1NC(NN1)=O)(F)F
UNII	1NF15YR6UY
Synonyms	(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(fluoro)phenyl-4-(3-oxo-1,2,4-triazol-5-yl)methylmorpholine, (2R)-(1R)-3,5-bis(trifluoromethylphenyl)ethoxy)-(3S)-(4-fluoro)phenyl-4-(3-(5-oxo-1H,4H-1,2,4-triazole)methyl-morpholine, aprepitant, Emend, L 754,030, L 754030, L-754,030, L-754030, L754,030, L754030, MK 0517, MK 0869, MK 869, MK-0517, MK-0869, MK-869, MK0517, MK0869, MK869, Aprepitant, 170729-80-3, Emend, MK-0869, MK-869, L-754030, aprepitantum, UNII-1NF15YR6UY, 1NF15YR6UY, CHEMBL1471, CHEBI:499361, MK 869, MK 0869, MK0869, L 754030, 5-[[(2R,3S)-2-[(1R)-1-[3,5-BIS(Trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one, 5-[(2R,3S)-2-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one, Emend (TN), Aprepitant (MK-0869), Cinvanti, eMende, Aprepitant (JAN/USAN/INN), Aprepitant [USAN:INN:JAN], C23H21F7N4O3, 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one, AK322012, ONO-7436, AC1OCFCG, Aprepitant(MK-0869), (1R,2R,3R)-Aprepitant, MLS006011068, SCHEMBL264924, GTPL3490, CTK4D3687, AOB6779, EX-A212, ATALOFNDEOCMKK-OITMNORJSA-N, HMS2090N12, HMS3714E16, 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, 3H-1,2,4-Triazol-3-one, 5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, (2R-(2alpha(R*),3alpha))-, 5-[2-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one, ONO 7436, ABP000600, BDBM50220136, NSC748825, s1189, ZINC27428713, AKOS015895498, AKOS015969344, ACN-037208, BCP9000312, CCG-220747, CS-0487, DB00673, NSC-748825, RL02193, SB18892, 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one, 5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, AS-14638, HY-10052, L982, SMR002530053, Aprepitant (MK-0869 L-754030), Aprepitant,MK-0869, L-754030, Emend, C21555, D02968, W-5373, AB01274775-01, AB01274775_02, AB01275535-01, 729A803, SR-05000001531, I06-1151, Q-200647, SR-05000001531-1, BRD-K52827117-001-01-6, Aprepitant, United States Pharmacopeia (USP) Reference Standard, 3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one, 3-[((2R,5-bis(trifluoromethyl)benzyl]oxy}morpholino)methyl]-.delta.2-1,2,4-triazolin-5-one, 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one, 3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-1,4-oxazinan-4-ylmethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one, 3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one, 3H-1,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-, 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2H-1,2,4-triazol-3(4H)-one, Agrepitant, Arepitant, Aprepitant [USAN], D0GU4K, cc-310, MK869, MK-0517, MK0517, C23-H21-F7-N4-O3, CID6918365, CS-O-11601, MK 0517, A3135, MK-869, L-754030, Emend, Aprepitant, A10083, C114556, L754030, L754,030, L 754,030, L-754,030, D000077608, (1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(fluoro)phenyl-4-(3-oxo-1,2,4-triazol-5-yl)methylmorpholine, (2R)-(1R)-3,5-bis(trifluoromethylphenyl)ethoxy)-(3S)-(4-fluoro)phenyl-4-(3-(5-oxo-1H,4H-1,2,4-triazole)methyl-morpholine, 1148113-53-4, 3h-1,2,4-triazol-3-ona, 5-[[(2r,3s)-2-[(1r)-1-[3,5-bis(trifluorometil)fenil]etoxi]-3-(4-fluorofenil)-4-morfolinil]metil]-1,2-dihidro-, 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,4-dihydro-, 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one, 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one,

Complexity	810
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	534.15g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	534.435g/mol
Monoisotopic Mass	534.15g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	75.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number