4-[rel-(3aR,7aR)-3a-(ethoxymethyl)-5-(2-methylpropanoyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-3a-(ethoxymethyl)-5-(2-methylpropanoyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-3a-(ethoxymethyl)-5-(2-methylpropanoyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-0598 |
| Compound Name: | 4-[rel-(3aR,7aR)-3a-(ethoxymethyl)-5-(2-methylpropanoyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 423.48 |
| Molecular Formula: | C22 H28 F3 N3 O2 |
| Smiles: | CCOC[C@@]12CN(CC[C@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(C(C)C)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.4742 |
| logD: | 3.4742 |
| logSw: | -3.6262 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 45.62 |
| InChI Key: | PKMYSYIPOWRLMC-DYESRHJHSA-N |