4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(quinoline-2-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(quinoline-2-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(quinoline-2-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-5050 |
| Compound Name: | 4-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(quinoline-2-carbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 480.49 |
| Molecular Formula: | C26 H23 F3 N4 O2 |
| Smiles: | [H]OC[C@@]12CN(C[C@H]2CCN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(c1ccc2ccccc2n1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.6902 |
| logD: | 3.6902 |
| logSw: | -3.9202 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.736 |
| InChI Key: | CCPAXLQGQJVGNQ-KBMIEXCESA-N |