4-[rel-(3aR,7aS)-2-(2,5-dimethylbenzoyl)-7a-(ethoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-2-(2,5-dimethylbenzoyl)-7a-(ethoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-2-(2,5-dimethylbenzoyl)-7a-(ethoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0545 |
| Compound Name: | 4-[rel-(3aR,7aS)-2-(2,5-dimethylbenzoyl)-7a-(ethoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 485.55 |
| Molecular Formula: | C27 H30 F3 N3 O2 |
| Smiles: | CCOC[C@]12CCN(C[C@@H]2CN(C1)C(c1cc(C)ccc1C)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 4.727 |
| logD: | 4.727 |
| logSw: | -4.4533 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 45.349 |
| InChI Key: | OTCPRCXAWKHJIK-HFZDXXHNSA-N |