4-[rel-(3aR,7aS)-7a-(methoxymethyl)-2-(phenylmethanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-7a-(methoxymethyl)-2-(phenylmethanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-7a-(methoxymethyl)-2-(phenylmethanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0156 |
| Compound Name: | 4-[rel-(3aR,7aS)-7a-(methoxymethyl)-2-(phenylmethanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 493.55 |
| Molecular Formula: | C24 H26 F3 N3 O3 S |
| Smiles: | COC[C@]12CCN(C[C@@H]2CN(C1)S(Cc1ccccc1)(=O)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.2449 |
| logD: | 3.2449 |
| logSw: | -3.5277 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 60.671 |
| InChI Key: | JHPUNPBNULKQNW-NFBKMPQASA-N |