2-methyl-1-[rel-(3aR,7aS)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-{[4-(trifluoromethyl)phenyl]methyl}octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one
Chemical Structure Depiction of
2-methyl-1-[rel-(3aR,7aS)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-{[4-(trifluoromethyl)phenyl]methyl}octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one
2-methyl-1-[rel-(3aR,7aS)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-{[4-(trifluoromethyl)phenyl]methyl}octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one
Compound characteristics
| Compound ID: | SB23-0626 |
| Compound Name: | 2-methyl-1-[rel-(3aR,7aS)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)-5-{[4-(trifluoromethyl)phenyl]methyl}octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one |
| Molecular Weight: | 435.49 |
| Molecular Formula: | C22 H28 F3 N5 O |
| Smiles: | CC(C)C(N1C[C@H]2CN(CC[C@]2(C1)c1nc(C)n[nH]1)Cc1ccc(cc1)C(F)(F)F)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.2249 |
| logD: | 1.3085 |
| logSw: | -3.2731 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 54.183 |
| InChI Key: | RKCRAPXICAYFIU-WIYYLYMNSA-N |