| CAS Number | 1313730-14-1 |
| Catalog Number | AG01ENF4(AGN-PC-3H45KJ) |
| Chemical Name | (R)-N-(2-((1-(4-Chlorobenzyl)pyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide hydrochloride |
| IUPAC Name | N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride |
| InChI | InChI=1S/C21H21ClF3N3O2.ClH/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25;/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29);1H/t18-;/m1./s1 |
| InChI Key | PGUQBBISBKGQDC-GMUIIQOCSA-N |
| MDL Number | MFCD16618399 |
| Molecular Formula | C21H22Cl2F3N3O2 |
| Molecular Weight | 476.3195 |
| SMILES | Cl.ClC1=CC=C(CN2C[C@@H](CC2)NC(CNC(C2=CC(=CC=C2)C(F)(F)F)=O)=O)C=C1 |
| Synonyms | N-(carbamoylmethyl)-3-trifluoromethyl benzamido-4-chlorobenzyl 3-aminopyrrolidine,
teijin compound 1,
Teijin compound 1,
Teijin compound 1 hydrochloride,
N-[2-[[(3R)-1-[(4-CHLOROPHENYL)METHYL]-3-PYRROLIDINYL]AMINO]-2-OXOETHYL]-3-(TRIFLUOROMETHYL)BENZAMIDE HYDROCHLORIDE,
1313730-14-1,
SCHEMBL16424563,
AKOS024457737,
Teijin compound 1 hydrochloride, >=98% (HPLC), powder,
|
| Complexity | 597 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 475.104g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 476.321g/mol |
| Monoisotopic Mass | 475.104g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 61.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number