tert-butyl rel-(8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
Chemical Structure Depiction of
tert-butyl rel-(8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
tert-butyl rel-(8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
Compound characteristics
| Compound ID: | 8008-3647 |
| Compound Name: | tert-butyl rel-(8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate |
| Molecular Weight: | 469.47 |
| Molecular Formula: | C24 H22 F3 N5 O2 |
| Smiles: | [H][C@]12CN(CC=C1C(C#N)=C(C(C#N)(C#N)[C@@H]2c1ccc(cc1)C(F)(F)F)N)C(=O)OC(C)(C)C |
| Stereo: | RELATIVE |
| logP: | 4.5476 |
| logD: | 4.5475 |
| logSw: | -4.5829 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 94.178 |
| InChI Key: | KKJDAOCBMTWJPY-MOPGFXCFSA-N |