5W5
Summary
| Name: | methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate |
| Formula: | C22 H22 F3 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 465.422 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | PFCVWXAGCYCOIQ-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1ccccc1CNC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3 |
| SMILES | CACTVS | 3.385 | COC(=O)c1ccccc1CNC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COC(=O)c1ccccc1CNC(=O)N2CCC[C@H]2C(=O)Nc3cccc(c3)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | COC(=O)c1ccccc1CNC(=O)N2CCCC2C(=O)Nc3cccc(c3)OC(F)(F)F |
