1-ethyl-6-fluoranyl-4-oxidanylidene-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid

Systemtic Name: 1-ethyl-6-fluoranyl-4-oxidanylidene-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid Openeye Name: 1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid CAS Name: 1-ethyl-6-fluoro-4-oxo-7-[4-(2-pyrimidinyl)-1-piperazinyl]-8-(trifluoromethyl)-3-quinolinecarboxylic acid IUPAC Name: 1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid Traditional Name: 1-ethyl-6-fluoro-4-keto-7-[4-(2-pyrimidyl)piperazino]-8-(trifluoromethyl)quinoline-3-carboxylic acid Formula: C21H19F4N5O3 MolecularWeight: 465.400873

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)(F)F)N3CCN(CC3)C4=NC=CC=N4)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)(F)F)N3CCN(CC3)C4=NC=CC=N4)F)C(=O)O

InChI

InChI=1S/C21H19F4N5O3/c1-2-28-11-13(19(32)33)18(31)12-10-14(22)17(15(16(12)28)21(23,24)25)29-6-8-30(9-7-29)20-26-4-3-5-27-20/h3-5,10-11H,2,6-9H2,1H3,(H,32,33)