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

Systemtic Name: methyl 3-[(4-cyano-2-fluoranyl-phenyl)carbonylamino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[(4-cyano-2-fluoro-benzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[(4-cyano-2-fluorophenyl)-oxomethyl]amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[(4-cyano-2-fluoro-benzoyl)amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C21H22FN4O3+ MolecularWeight: 397.422783

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Descriptors Computed from Structure

Canonical SMILES:

C[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

C[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/C21H21FN4O3/c1-25-7-9-26(10-8-25)19-6-4-15(21(28)29-2)12-18(19)24-20(27)16-5-3-14(13-23)11-17(16)22/h3-6,11-12H,7-10H2,1-2H3,(H,24,27)/p+1