rel-(3aR,5R,7aS)-7-[(2-cyanophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methoxy]-2,2-dimethylhexahydro-2H-1,3-benzodioxole-5-carboxamide
Chemical Structure Depiction of
rel-(3aR,5R,7aS)-7-[(2-cyanophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methoxy]-2,2-dimethylhexahydro-2H-1,3-benzodioxole-5-carboxamide
rel-(3aR,5R,7aS)-7-[(2-cyanophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methoxy]-2,2-dimethylhexahydro-2H-1,3-benzodioxole-5-carboxamide
Compound characteristics
| Compound ID: | V027-4101 |
| Compound Name: | rel-(3aR,5R,7aS)-7-[(2-cyanophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methoxy]-2,2-dimethylhexahydro-2H-1,3-benzodioxole-5-carboxamide |
| Molecular Weight: | 525.62 |
| Molecular Formula: | C29 H36 F N3 O5 |
| Salt: | not_available |
| Smiles: | CC1(C)O[C@H]2C(C[C@@](C[C@H]2O1)(C(NCCN(C)C)=O)OCc1ccc(cc1)F)OCc1ccccc1C#N |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.9114 |
| logD: | 2.1653 |
| logSw: | -3.9954 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.851 |
| InChI Key: | DCPPQNYQSIKSLW-OVPKUEOZSA-N |