rel-(6R,9S)-3-ethyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide
Chemical Structure Depiction of
rel-(6R,9S)-3-ethyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide
rel-(6R,9S)-3-ethyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide
Compound characteristics
| Compound ID: | SA12-0188 |
| Compound Name: | rel-(6R,9S)-3-ethyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide |
| Molecular Weight: | 409.41 |
| Molecular Formula: | C19 H22 F3 N5 O2 |
| Smiles: | CCc1nnc2C[C@@H]3CC[C@H](Cn12)N3C(NCc1ccc(cc1)OC(F)(F)F)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.0214 |
| logD: | 2.021 |
| logSw: | -2.4948 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 57.852 |
| InChI Key: | BRRJELIRUHFVLM-UHFFFAOYSA-N |