4-{rel-(3aR,7aR)-3a-(hydroxymethyl)-5-[3-(3-methoxyphenyl)propanoyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-{rel-(3aR,7aR)-3a-(hydroxymethyl)-5-[3-(3-methoxyphenyl)propanoyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
4-{rel-(3aR,7aR)-3a-(hydroxymethyl)-5-[3-(3-methoxyphenyl)propanoyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-0109 |
| Compound Name: | 4-{rel-(3aR,7aR)-3a-(hydroxymethyl)-5-[3-(3-methoxyphenyl)propanoyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 487.52 |
| Molecular Formula: | C26 H28 F3 N3 O3 |
| Smiles: | [H]OC[C@@]12CN(CC[C@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(CCc1cccc(c1)OC)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.5853 |
| logD: | 3.5853 |
| logSw: | -3.8126 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 61.422 |
| InChI Key: | YFPPDSDWEQWHII-CJFMBICVSA-N |