4-[rel-(3aR,7aS)-7a-(ethoxymethyl)-2-(propane-1-sulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aS)-7a-(ethoxymethyl)-2-(propane-1-sulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aS)-7a-(ethoxymethyl)-2-(propane-1-sulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0509 |
| Compound Name: | 4-[rel-(3aR,7aS)-7a-(ethoxymethyl)-2-(propane-1-sulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 459.53 |
| Molecular Formula: | C21 H28 F3 N3 O3 S |
| Smiles: | CCCS(N1C[C@H]2CN(CC[C@]2(C1)COCC)c1ccc(C#N)c(c1)C(F)(F)F)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.9877 |
| logD: | 2.9877 |
| logSw: | -3.2826 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 60.577 |
| InChI Key: | CYEOZWZZIPVTPD-YLJYHZDGSA-N |