| CAS Number | 226226-39-7 |
| Catalog Number | AG00C4IA(AGN-PC-0QZ79S) |
| Chemical Name | N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamidehydrochloride |
| IUPAC Name | N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide |
| InChI | InChI=1S/C21H21ClF3N3O2/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)/t18-/m1/s1 |
| InChI Key | BAOQJSULMWXFRK-GOSISDBHSA-N |
| MDL Number | MFCD16618399 |
| Molecular Formula | C21H21ClF3N3O2 |
| Molecular Weight | 439.8585 |
| SMILES | O=C(NCC(N[C@H]1CN(CC2=CC=C(Cl)C=C2)CC1)=O)C3=CC=CC(C(F)(F)F)=C3 |
| Synonyms | CHEMBL255408,
226226-39-7,
BDBM50236430,
ZINC28383479,
CS-7875,
NCGC00370812-01,
HY-108323,
(R)-N-(2-(1-(4-chlorobenzyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide,
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamidehydrochloride,
Teijin compound 1,
N-(2-{[(3R)-1-(4-Chlorobenzyl)-3-pyrrolidinyl]amino}-2-oxoet,
|
| Complexity | 597 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 439.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 439.863g/mol |
| Monoisotopic Mass | 439.127g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 61.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number