AVF
Summary
| Name: | 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid |
| Synonyms: | 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid |
| Formula: | C20 H17 Cl F3 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 455.815 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 1-[2-[(2-chloro-4,5-difluoro-phenyl)carbonylcarbamoylamino]-4-fluoro-phenyl]piperidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1cc(c(Cl)cc1F)C(=O)NC(=O)Nc2cc(F)ccc2N3CCC(C(=O)O)CC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C1CCN(CC1)c2ccc(F)cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl |
| SMILES | CACTVS | 3.341 | OC(=O)C1CCN(CC1)c2ccc(F)cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC(CC3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC(CC3)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31) |
| InChIKey | InChI | 1.03 | KAJJGOCSAXKXBD-UHFFFAOYSA-N |
