4-[rel-(3aR,7aR)-5-(methanesulfonyl)-7a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-[rel-(3aR,7aR)-5-(methanesulfonyl)-7a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
4-[rel-(3aR,7aR)-5-(methanesulfonyl)-7a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-5238 |
| Compound Name: | 4-[rel-(3aR,7aR)-5-(methanesulfonyl)-7a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 417.45 |
| Molecular Formula: | C18 H22 F3 N3 O3 S |
| Smiles: | COC[C@]12CCN(C[C@@H]2CN(C1)c1ccc(C#N)c(c1)C(F)(F)F)S(C)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.0511 |
| logD: | 2.0511 |
| logSw: | -2.8951 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 60.541 |
| InChI Key: | QIWWUGIWBMFIOV-RHSMWYFYSA-N |