2-(4-fluorophenyl)-4-[(1-methyl-4-methylsulfanyl-pyrrolidin-2-yl)methylamino]benzoic acid

Systemtic Name: 2-(4-fluorophenyl)-4-[(1-methyl-4-methylsulfanyl-pyrrolidin-2-yl)methylamino]benzoic acid Openeye Name: 2-(4-fluorophenyl)-4-[(1-methyl-4-methylsulfanyl-pyrrolidin-2-yl)methylamino]benzoic acid CAS Name: 2-(4-fluorophenyl)-4-[[1-methyl-4-(methylthio)-2-pyrrolidinyl]methylamino]benzoic acid IUPAC Name: 2-(4-fluorophenyl)-4-[(1-methyl-4-methylsulfanylpyrrolidin-2-yl)methylamino]benzoic acid Traditional Name: 2-(4-fluorophenyl)-4-[[1-methyl-4-(methylthio)pyrrolidin-2-yl]methylamino]benzoic acid Formula: C20H23FN2O2S MolecularWeight: 374.472223

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC(CC1CNC2=CC(=C(C=C2)C(=O)O)C3=CC=C(C=C3)F)SC

Isomeric SMILES

CN1CC(CC1CNC2=CC(=C(C=C2)C(=O)O)C3=CC=C(C=C3)F)SC

InChI

InChI=1S/C20H23FN2O2S/c1-23-12-17(26-2)10-16(23)11-22-15-7-8-18(20(24)25)19(9-15)13-3-5-14(21)6-4-13/h3-9,16-17,22H,10-12H2,1-2H3,(H,24,25)