A1BZ3
Summary
| Name: | 5-{2-[4-({[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| Formula: | C27 H24 F5 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 565.489 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-{2-[4-({[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-[2-[4-[[3,5-bis(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)Oc1c(F)cc(cc1F)CNCCCCOCCOc1nc2cc(ccc2c2cnccc12)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C27H24F5N3O5/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-8-38-9-10-39-25-19-5-7-34-15-20(19)18-4-3-17(26(36)37)13-23(18)35-25/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2,(H,36,37) |
| InChIKey | InChI | 1.06 | VQXFVWAFGKCRFO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3cc(F)c(OC(F)(F)F)c(F)c3)c4ccncc24 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc3cc(F)c(OC(F)(F)F)c(F)c3)c4ccncc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C(=O)O)nc(c3c2cncc3)OCCOCCCCNCc4cc(c(c(c4)F)OC(F)(F)F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C(=O)O)nc(c3c2cncc3)OCCOCCCCNCc4cc(c(c(c4)F)OC(F)(F)F)F |
