4-[rel-(3aR,7aR)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-5128 |
| Compound Name: | 4-[rel-(3aR,7aR)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 448.44 |
| Molecular Formula: | C22 H23 F3 N4 O3 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(c1c(C)noc1C)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.9944 |
| logD: | 1.9944 |
| logSw: | -2.7783 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 76.443 |
| InChI Key: | FFXCCKSDAGKEPT-IIBYNOLFSA-N |