ethyl 5-cyano-6-[4-[(3-methylsulfanylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

Systemtic Name: ethyl 5-cyano-6-[4-[(3-methylsulfanylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate Openeye Name: ethyl 5-cyano-6-[4-[(3-methylsulfanylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate CAS Name: 5-cyano-6-[4-[[3-(methylthio)anilino]-oxomethyl]-1-piperazinyl]-2-(trifluoromethyl)-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-cyano-6-[4-[(3-methylsulfanylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate Traditional Name: 5-cyano-6-[4-[[3-(methylthio)phenyl]carbamoyl]piperazino]-2-(trifluoromethyl)nicotinic acid ethyl ester Formula: C22H22F3N5O3S MolecularWeight: 493.50199

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)NC3=CC(=CC=C3)SC)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)NC3=CC(=CC=C3)SC)C(F)(F)F

InChI

InChI=1S/C22H22F3N5O3S/c1-3-33-20(31)17-11-14(13-26)19(28-18(17)22(23,24)25)29-7-9-30(10-8-29)21(32)27-15-5-4-6-16(12-15)34-2/h4-6,11-12H,3,7-10H2,1-2H3,(H,27,32)