rel-(6R,9S)-3-methyl-N-[3-(trifluoromethyl)phenyl]-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-methyl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide
rel-(6R,9S)-3-methyl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide
Compound characteristics
| Compound ID: | SA12-0074 |
| Compound Name: | rel-(6R,9S)-3-methyl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide |
| Molecular Weight: | 365.36 |
| Molecular Formula: | C17 H18 F3 N5 O |
| Smiles: | Cc1nnc2C[C@@H]3CC[C@H](Cn12)N3C(Nc1cccc(c1)C(F)(F)F)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.5383 |
| logD: | 1.5382 |
| logSw: | -2.0824 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 50.394 |
| InChI Key: | QWKKWSDCRFFHNH-UHFFFAOYSA-N |