A1BZ5
Summary
| Name: | 5-{2-[4-({[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| Formula: | C27 H25 F4 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 547.498 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-{2-[4-({[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-[2-[4-[[3-fluoranyl-4-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)Oc1ccc(cc1F)CNCCCCOCCOc1nc2cc(ccc2c2cnccc12)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C27H25F4N3O5/c28-22-13-17(3-6-24(22)39-27(29,30)31)15-32-8-1-2-10-37-11-12-38-25-20-7-9-33-16-21(20)19-5-4-18(26(35)36)14-23(19)34-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,35,36) |
| InChIKey | InChI | 1.06 | XZMVOPBXTNARPU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3ccc(OC(F)(F)F)c(F)c3)c4ccncc24 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3ccc(OC(F)(F)F)c(F)c3)c4ccncc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CNCCCCOCCOc2c3ccncc3c4ccc(cc4n2)C(=O)O)F)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CNCCCCOCCOc2c3ccncc3c4ccc(cc4n2)C(=O)O)F)OC(F)(F)F |
