3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-1-ium-3-ylmethyl)propanamide

Systemtic Name: 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-1-ium-3-ylmethyl)propanamide Openeye Name: 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-1-ium-3-ylmethyl)propanamide CAS Name: 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(3-pyridin-1-iumylmethyl)propanamide IUPAC Name: 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-1-ium-3-ylmethyl)propanamide Traditional Name: 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]thio]-N-(pyridin-1-ium-3-ylmethyl)propionamide Formula: C21H20F3N4O2S+ MolecularWeight: 449.46931

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCCC(=O)NCC3=C[NH+]=CC=C3)C(F)(F)F

Isomeric SMILES

COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCCC(=O)NCC3=C[NH+]=CC=C3)C(F)(F)F

InChI

InChI=1S/C21H19F3N4O2S/c1-30-16-6-4-15(5-7-16)17-11-18(21(22,23)24)28-20(27-17)31-10-8-19(29)26-13-14-3-2-9-25-12-14/h2-7,9,11-12H,8,10,13H2,1H3,(H,26,29)/p+1