4-[rel-(3aR,7aS)-2-(2H-1,3-benzodioxole-5-carbonyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-2-(2H-1,3-benzodioxole-5-carbonyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-2-(2H-1,3-benzodioxole-5-carbonyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0052 |
| Compound Name: | 4-[rel-(3aR,7aS)-2-(2H-1,3-benzodioxole-5-carbonyl)-7a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 473.45 |
| Molecular Formula: | C24 H22 F3 N3 O4 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)C(c1ccc2c(c1)OCO2)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.6839 |
| logD: | 2.6838 |
| logSw: | -3.1056 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.521 |
| InChI Key: | JQACRUYVOLUKQN-GAJHUEQPSA-N |