methyl 3-[(4-cyano-2-fluoranyl-phenyl)carbonylamino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-[(4-cyano-2-fluoranyl-phenyl)carbonylamino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(4-cyano-2-fluoro-benzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(4-cyano-2-fluorophenyl)-oxomethyl]amino]-4-(4-ethyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(4-cyano-2-fluoro-benzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C22H24FN4O3+ MolecularWeight: 411.449363

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=C(C=C(C=C3)C#N)F

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=C(C=C(C=C3)C#N)F

InChI

InChI=1S/C22H23FN4O3/c1-3-26-8-10-27(11-9-26)20-7-5-16(22(29)30-2)13-19(20)25-21(28)17-6-4-15(14-24)12-18(17)23/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,28)/p+1