4-[rel-(3aR,7aS)-2-(2,4-difluorobenzoyl)-7a-(ethoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-2-(2,4-difluorobenzoyl)-7a-(ethoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-2-(2,4-difluorobenzoyl)-7a-(ethoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0538 |
| Compound Name: | 4-[rel-(3aR,7aS)-2-(2,4-difluorobenzoyl)-7a-(ethoxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 493.48 |
| Molecular Formula: | C25 H24 F5 N3 O2 |
| Smiles: | CCOC[C@]12CCN(C[C@@H]2CN(C1)C(c1ccc(cc1F)F)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 4.2038 |
| logD: | 4.2038 |
| logSw: | -4.1867 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 45.349 |
| InChI Key: | BQXLJHANZRRGDR-MZNJEOGPSA-N |