4-[rel-(3aR,7aR)-5-(3-chloro-4-fluorobenzoyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-5-(3-chloro-4-fluorobenzoyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-5-(3-chloro-4-fluorobenzoyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-5032 |
| Compound Name: | 4-[rel-(3aR,7aR)-5-(3-chloro-4-fluorobenzoyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 481.88 |
| Molecular Formula: | C23 H20 Cl F4 N3 O2 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(c1ccc(c(c1)[Cl])F)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.3014 |
| logD: | 3.3013 |
| logSw: | -3.7572 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 54.405 |
| InChI Key: | ANGAIJUUNNCRFX-KSFYIVLOSA-N |