N-(4-fluoranyl-2-methyl-phenyl)-3-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]propanamide

Systemtic Name: N-(4-fluoranyl-2-methyl-phenyl)-3-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]propanamide Openeye Name: N-(4-fluoro-2-methyl-phenyl)-3-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]propanamide CAS Name: N-(4-fluoro-2-methylphenyl)-3-[(3R)-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-piperidin-1-iumyl]propanamide IUPAC Name: N-(4-fluoro-2-methylphenyl)-3-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]propanamide Traditional Name: N-(4-fluoro-2-methyl-phenyl)-3-[(3R)-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-yl]propionamide Formula: C21H28FN4OS+ MolecularWeight: 403.536623

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)F)NC(=O)CCC2CCC[NH+](C2)CC3=CN=C(N=C3)SC

Isomeric SMILES

CC1=C(C=CC(=C1)F)NC(=O)CC[C@H]2CCC[NH+](C2)CC3=CN=C(N=C3)SC

InChI

InChI=1S/C21H27FN4OS/c1-15-10-18(22)6-7-19(15)25-20(27)8-5-16-4-3-9-26(13-16)14-17-11-23-21(28-2)24-12-17/h6-7,10-12,16H,3-5,8-9,13-14H2,1-2H3,(H,25,27)/p+1/t16-/m1/s1