4-[rel-(3aR,7aR)-5-(ethoxyacetyl)-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-5-(ethoxyacetyl)-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-5-(ethoxyacetyl)-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S947-0057 |
| Compound Name: | 4-[rel-(3aR,7aR)-5-(ethoxyacetyl)-3a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 411.42 |
| Molecular Formula: | C20 H24 F3 N3 O3 |
| Smiles: | [H]OC[C@@]12CN(CC[C@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)C(COCC)=O |
| Stereo: | RELATIVE |
| logP: | 1.5524 |
| logD: | 1.5524 |
| logSw: | -2.3523 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.208 |
| InChI Key: | QZEPPYRXSCBPOK-DNVCBOLYSA-N |