FBQ
Summary
| Name: | 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL |
| Synonyms: | 4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE |
| Formula: | C20 H18 F4 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 426.428 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol |
| OpenEye OEToolkits | 1.5.0 | 1-[3-[(4-amino-5-fluoro-2-methyl-quinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoro-ethane-1,1-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)C(O)(O)c1cccc(c1)CSCc2c(c3c(F)cccc3nc2C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F |
| SMILES | CACTVS | 3.341 | Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c2c(n1)cccc2F)N)CSCc3cccc(c3)C(C(F)(F)F)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c2c(n1)cccc2F)N)CSCc3cccc(c3)C(C(F)(F)F)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26) |
| InChIKey | InChI | 1.03 | GPBGHVRNVGXPNM-UHFFFAOYSA-N |
