4-[rel-(3aR,7aR)-5-(ethanesulfonyl)-3a-(ethoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-5-(ethanesulfonyl)-3a-(ethoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-5-(ethanesulfonyl)-3a-(ethoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-0515 |
| Compound Name: | 4-[rel-(3aR,7aR)-5-(ethanesulfonyl)-3a-(ethoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 445.5 |
| Molecular Formula: | C20 H26 F3 N3 O3 S |
| Smiles: | CCOC[C@]12CN(C[C@@H]2CCN(C1)S(CC)(=O)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.7234 |
| logD: | 2.7234 |
| logSw: | -3.2282 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 60.577 |
| InChI Key: | KAEMDBIOXAUAMG-APWZRJJASA-N |