4-[rel-(3aR,7aS)-2-(3,5-dimethoxybenzoyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-2-(3,5-dimethoxybenzoyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-2-(3,5-dimethoxybenzoyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0083 |
| Compound Name: | 4-[rel-(3aR,7aS)-2-(3,5-dimethoxybenzoyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 489.49 |
| Molecular Formula: | C25 H26 F3 N3 O4 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)C(c1cc(cc(c1)OC)OC)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.0452 |
| logD: | 3.0452 |
| logSw: | -3.2189 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.493 |
| InChI Key: | NGGQSXUOFAZEJG-MHECFPHRSA-N |