4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(3-methoxy-2-methylbenzoyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(3-methoxy-2-methylbenzoyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(3-methoxy-2-methylbenzoyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-5080 |
| Compound Name: | 4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(3-methoxy-2-methylbenzoyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 473.49 |
| Molecular Formula: | C25 H26 F3 N3 O3 |
| Smiles: | [H]OC[C@@]12CN(C[C@H]2CCN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(c1cccc(c1C)OC)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.485 |
| logD: | 3.485 |
| logSw: | -3.6399 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.036 |
| InChI Key: | HQNMVWAOWQCDSA-HOYKHHGWSA-N |