1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-ethanone CAS Name: 1-(1-azepanyl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone Traditional Name: 1-(azepan-1-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]thio]ethanone Formula: C20H22F3N3O2S MolecularWeight: 425.46779

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCC(=O)N3CCCCCC3)C(F)(F)F

Isomeric SMILES

COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCC(=O)N3CCCCCC3)C(F)(F)F

InChI

InChI=1S/C20H22F3N3O2S/c1-28-15-8-6-14(7-9-15)16-12-17(20(21,22)23)25-19(24-16)29-13-18(27)26-10-4-2-3-5-11-26/h6-9,12H,2-5,10-11,13H2,1H3