A1B0F
Summary
| Name: | 5-({2-[4-({[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxamide |
| Formula: | C27 H27 F4 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 545.529 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-({2-[4-({[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethyl}amino)benzo[c][2,6]naphthyridine-8-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 5-[2-[4-[[3-fluoranyl-4-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)Oc1ccc(cc1F)CNCCCCOCCNc1nc2cc(ccc2c2cnccc12)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C27H27F4N5O3/c28-22-13-17(3-6-24(22)39-27(29,30)31)15-33-8-1-2-11-38-12-10-35-26-20-7-9-34-16-21(20)19-5-4-18(25(32)37)14-23(19)36-26/h3-7,9,13-14,16,33H,1-2,8,10-12,15H2,(H2,32,37)(H,35,36) |
| InChIKey | InChI | 1.06 | VNAJSIZEQWWMNK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(OC(F)(F)F)c(F)c3)c4ccncc24 |
| SMILES | CACTVS | 3.385 | NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(OC(F)(F)F)c(F)c3)c4ccncc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CNCCCCOCCNc2c3ccncc3c4ccc(cc4n2)C(=O)N)F)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CNCCCCOCCNc2c3ccncc3c4ccc(cc4n2)C(=O)N)F)OC(F)(F)F |
