4-{rel-(3aR,7aS)-5-[(3-fluorophenyl)methyl]-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-{rel-(3aR,7aS)-5-[(3-fluorophenyl)methyl]-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
4-{rel-(3aR,7aS)-5-[(3-fluorophenyl)methyl]-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-0411 |
| Compound Name: | 4-{rel-(3aR,7aS)-5-[(3-fluorophenyl)methyl]-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 491.53 |
| Molecular Formula: | C26 H29 F4 N3 O2 |
| Smiles: | COCCOC[C@]12CN(CC[C@@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)Cc1cccc(c1)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.643 |
| logD: | 3.0983 |
| logSw: | -3.8599 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 41.07 |
| InChI Key: | QBKSBNLQNTZWTK-PXDATVDWSA-N |