4-[(3S)-1-[(2-fluoranyl-4-methoxy-phenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine

Systemtic Name: 4-[(3S)-1-[(2-fluoranyl-4-methoxy-phenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(2-fluoro-4-methoxy-phenyl)methyl]-3-piperidyl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-piperidinyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-(2-fluoro-4-methoxy-benzyl)-3-piperidyl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C23H32FN4OS+ MolecularWeight: 431.589783

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)CN2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4)F

Isomeric SMILES

COC1=CC(=C(C=C1)CN2CCC[C@@H](C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4)F

InChI

InChI=1S/C23H31FN4OS/c1-29-20-7-6-18(21(24)15-20)16-28-12-4-5-19(17-28)22-8-9-25-23(26-22)30-14-13-27-10-2-3-11-27/h6-9,15,19H,2-5,10-14,16-17H2,1H3/p+1/t19-/m0/s1