6-[3-methyl-4-(3-methylbutoxy)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

Systemtic Name: 6-[3-methyl-4-(3-methylbutoxy)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile Openeye Name: 6-(4-isopentyloxy-3-methyl-phenyl)-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile CAS Name: 6-[3-methyl-4-(3-methylbutoxy)phenyl]-2-(phenacylthio)-4-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name: 6-[3-methyl-4-(3-methylbutoxy)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile Traditional Name: 6-(4-isoamoxy-3-methyl-phenyl)-2-(phenacylthio)-4-(trifluoromethyl)nicotinonitrile Formula: C27H25F3N2O2S MolecularWeight: 498.55981

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)C3=CC=CC=C3)OCCC(C)C

Isomeric SMILES

CC1=C(C=CC(=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)C3=CC=CC=C3)OCCC(C)C

InChI

InChI=1S/C27H25F3N2O2S/c1-17(2)11-12-34-25-10-9-20(13-18(25)3)23-14-22(27(28,29)30)21(15-31)26(32-23)35-16-24(33)19-7-5-4-6-8-19/h4-10,13-14,17H,11-12,16H2,1-3H3