U3F
Summary
| Name: | 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide |
| Formula: | C29 H27 Cl F4 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 578.982 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H27ClF4N2O4/c30-25-20(31)12-22-19(23(25)24-18(27(35)38)10-11-21(26(24)32)39-28(33)34)13-29(40-22,15-4-2-1-3-5-15)14-36-16-6-8-17(37)9-7-16/h1-5,10-12,16-17,28,36-37H,6-9,13-14H2,(H2,35,38)/t16-,17-,29-/m1/s1 |
| InChIKey | InChI | 1.06 | FXFZYILRQQAUGE-RIYSCVPDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(F)cc3O[C@@](CN[C@@H]4CC[C@@H](O)CC4)(Cc23)c5ccccc5 |
| SMILES | CACTVS | 3.385 | NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(F)cc3O[C](CN[CH]4CC[CH](O)CC4)(Cc23)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@@]2(Cc3c(cc(c(c3c4c(ccc(c4F)OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2(Cc3c(cc(c(c3c4c(ccc(c4F)OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O |
