6-(4-methoxyphenyl)-2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

Systemtic Name: 6-(4-methoxyphenyl)-2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile Openeye Name: 6-(4-methoxyphenyl)-2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile CAS Name: 6-(4-methoxyphenyl)-2-[[2-(4-methyl-1-piperazin-4-iumyl)-2-oxoethyl]thio]-4-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name: 6-(4-methoxyphenyl)-2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile Traditional Name: 2-[[2-keto-2-(4-methylpiperazin-4-ium-1-yl)ethyl]thio]-6-(4-methoxyphenyl)-4-(trifluoromethyl)nicotinonitrile Formula: C21H22F3N4O2S+ MolecularWeight: 451.48519

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)OC)C(F)(F)F)C#N

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)OC)C(F)(F)F)C#N

InChI

InChI=1S/C21H21F3N4O2S/c1-27-7-9-28(10-8-27)19(29)13-31-20-16(12-25)17(21(22,23)24)11-18(26-20)14-3-5-15(30-2)6-4-14/h3-6,11H,7-10,13H2,1-2H3/p+1