AG00GU63

939981-39-2 | [(4R,5S)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl][4-[3-(methylsulfonyl)propyl]-1-piperazinyl]methanone

AG00GU63

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CAS Number	939981-39-2
Catalog Number	AG00GU63(AGN-PC-0ONS8Y)
Chemical Name	[(4R,5S)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl][4-[3-(methylsulfonyl)propyl]-1-piperazinyl]methanone
IUPAC Name	[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
InChI	InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
InChI Key	QBGKPEROWUKSBK-QPPIDDCLSA-N
MDL Number	MFCD29905459
Molecular Formula	C38H48Cl2N4O4S
Molecular Weight	727.7831
SMILES	C[C@@]1([C@](C)(N(C(C2=CC=C(C=C2OCC)C(C)(C)C)=N1)C(N3CCN(CC3)CCCS(=O)(C)=O)=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
UNII	Q8MI0X869M
Synonyms	RG7112, RG7112, 939981-39-2, RG-7112, UNII-Q8MI0X869M, RO5045337, Q8MI0X869M, CHEMBL2386346, RO-5045337, RG 7112, Ro 5045337, GTPL9599, SCHEMBL12704861, DTXSID60240182, [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone, BCP07937, EX-A1686, BDBM50434287, s7030, ZINC96270381, CS-0330, SB19057, AK251228, HY-10959, RG7112 (RO5045337), A11523, [(4s,5r)-2-(4-t-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone, Methanone, [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl][4-[3-(methylsulfonyl)propyl]-1-piperazinyl]-, QBGKPEROWUKSBK-QPPIDDCLSA-N, A3762, C579783, [(4R,5S)-4,5-Bis(4-chlorophenyl)-2-[4-tert-butyl-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl][4-[3-(methylsulfonyl)propyl]-1-piperazinyl]-methanone, [(4s,5r)-2-(4-Tert-Butyl-2-Ethoxyphenyl)-4,5-Bis(4-Chlorophenyl)-4,5-Dimethyl-4,5-Dihydro-1h-Imidazol-1-Yl]{4-[3-(Methylsulfonyl)propyl]piperazin-1-Yl}methanone,

Complexity	1260
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	726.277g/mol
Formal Charge	0
Heavy Atom Count	49
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	727.786g/mol
Monoisotopic Mass	726.277g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	90.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	7.3

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

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