4-[rel-(3aR,7aS)-2-(2,5-dimethylfuran-3-carbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-2-(2,5-dimethylfuran-3-carbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-2-(2,5-dimethylfuran-3-carbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-5010 |
| Compound Name: | 4-[rel-(3aR,7aS)-2-(2,5-dimethylfuran-3-carbonyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 447.46 |
| Molecular Formula: | C23 H24 F3 N3 O3 |
| Smiles: | [H]OC[C@@]12CN(C[C@H]2CCN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(c1cc(C)oc1C)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.9742 |
| logD: | 2.9742 |
| logSw: | -3.0175 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.152 |
| InChI Key: | ACCKMESSMZCBKM-VGOFRKELSA-N |