4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0104 |
| Compound Name: | 4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 499.53 |
| Molecular Formula: | C27 H28 F3 N3 O3 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)C(C1(CC1)c1ccc(cc1)OC)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.426 |
| logD: | 3.426 |
| logSw: | -3.6605 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.201 |
| InChI Key: | ZAQMDDVSOLWJBH-NBGIEHNGSA-N |