4-[rel-(3aR,7aR)-7a-(ethoxymethyl)-5-(propane-1-sulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-7a-(ethoxymethyl)-5-(propane-1-sulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-7a-(ethoxymethyl)-5-(propane-1-sulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-5492 |
| Compound Name: | 4-[rel-(3aR,7aR)-7a-(ethoxymethyl)-5-(propane-1-sulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 459.53 |
| Molecular Formula: | C21 H28 F3 N3 O3 S |
| Smiles: | CCCS(N1CC[C@]2(CN(C[C@H]2C1)c1ccc(C#N)c(c1)C(F)(F)F)COCC)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.0783 |
| logD: | 3.0783 |
| logSw: | -3.3041 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 60.577 |
| InChI Key: | ADGPDZWFAHQTIM-YLJYHZDGSA-N |