4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of
4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
Compound characteristics
| Compound ID: | S948-0146 |
| Compound Name: | 4-{rel-(3aR,7aS)-7a-(hydroxymethyl)-2-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile |
| Molecular Weight: | 478.47 |
| Molecular Formula: | C23 H25 F3 N4 O4 |
| Smiles: | [H]OC[C@]12CCN(C[C@@H]2CN(C1)C(c1c(COC)c(C)on1)=O)c1ccc(C#N)c(c1)C(F)(F)F |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.9135 |
| logD: | 1.9135 |
| logSw: | -2.7054 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 85.061 |
| InChI Key: | RQRATUXOGWOXBQ-KSFYIVLOSA-N |