5Y0
Summary
| Name: | N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide |
| Synonyms: | N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE |
| Formula: | C16 H14 F3 I N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 482.193 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(2S)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide |
| OpenEye OEToolkits | 1.9.2 | N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F |
| InChI | InChI | 1.03 | InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | SUDAHWBOROXANE-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F |
| SMILES | CACTVS | 3.385 | OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@H](CO)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O |
