EMQ
Summary
| Name: | 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea |
| Formula: | C25 H31 F3 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 476.534 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-dimethylaminoethyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4 |
| SMILES | CACTVS | 3.352 | CN(C)CCNC(=O)NC[CH]1CC[CH]2[CH](Nc3ccc(cc3[CH]2O1)C(F)(F)F)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CN(C)CCNC(=O)NCC1CCC2C(Nc3ccc(cc3C2O1)C(F)(F)F)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | MARIUIDCPUZLKZ-FUKQBSRTSA-N |
