| CAS Number | 701977-08-4 |
| Catalog Number | AG01EONM(AGN-PC-0WNHCV) |
| Chemical Name | Taranabant ((1R,2R)stereoisomer) |
| IUPAC Name | N-[(2R,3R)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanamide |
| InChI | InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1 |
| InChI Key | QLYKJCMUNUWAGO-HXOBKFHXSA-N |
| MDL Number | MFCD30534391 |
| Molecular Formula | C27H25ClF3N3O2 |
| Molecular Weight | 515.9545 |
| SMILES | C(N[C@H](C)[C@@H](C1=CC=CC(C#N)=C1)CC1=CC=C(Cl)C=C1)(=O)C(C)(OC1=NC=C(C(F)(F)F)C=C1)C |
| Synonyms | Taranabant ((1R,2R)stereoisomer),
701977-08-4,
Taranabant racemate,
Taranabant (1R,2R)stereoisomer,
701977-00-6,
HY-10013B,
ZINC34326990,
CS-6116,
rel-N-[(1R,2R)-3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]Propanamide,
|
| Complexity | 776 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 515.158739g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 516g/mol |
| Monoisotopic Mass | 515.158739g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 75Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number