A1BZ8
Summary
| Name: | 5-{(3R)-3-[3-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)propoxy]pyrrolidin-1-yl}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| Formula: | C28 H26 Cl F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 574.979 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-{(3R)-3-[3-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)propoxy]pyrrolidin-1-yl}benzo[c][2,6]naphthyridine-8-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-[(3~{R})-3-[3-[[3-chloranyl-4-(trifluoromethyloxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)Oc1ccc(cc1Cl)CNCCCOC1CCN(C1)c1nc2cc(ccc2c2cnccc12)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C28H26ClF3N4O4/c29-23-12-17(2-5-25(23)40-28(30,31)32)14-33-8-1-11-39-19-7-10-36(16-19)26-21-6-9-34-15-22(21)20-4-3-18(27(37)38)13-24(20)35-26/h2-6,9,12-13,15,19,33H,1,7-8,10-11,14,16H2,(H,37,38)/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | JNMXVLNAQSLQFN-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(N3CC[C@H](C3)OCCCNCc4ccc(OC(F)(F)F)c(Cl)c4)c5ccncc25 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(N3CC[CH](C3)OCCCNCc4ccc(OC(F)(F)F)c(Cl)c4)c5ccncc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CNCCCO[C@@H]2CCN(C2)c3c4ccncc4c5ccc(cc5n3)C(=O)O)Cl)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CNCCCOC2CCN(C2)c3c4ccncc4c5ccc(cc5n3)C(=O)O)Cl)OC(F)(F)F |
