4-{rel-(3aR,7aR)-5-(cyclohexanecarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-{rel-(3aR,7aR)-5-(cyclohexanecarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
4-{rel-(3aR,7aR)-5-(cyclohexanecarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-0396 |
| Compound Name: | 4-{rel-(3aR,7aR)-5-(cyclohexanecarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 493.57 |
| Molecular Formula: | C26 H34 F3 N3 O3 |
| Smiles: | COCCOC[C@]12CN(CC[C@@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(C1CCCCC1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.6037 |
| logD: | 3.6037 |
| logSw: | -3.7859 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 54.178 |
| InChI Key: | IJQKQRQPJNNQKC-PXDATVDWSA-N |