2-[5-(4-fluorophenyl)pyrimidin-2-yl]-1-(piperazin-1-ylsulfonylmethyl)cyclohexane-1-carboxylic acid

Systemtic Name: 2-[5-(4-fluorophenyl)pyrimidin-2-yl]-1-(piperazin-1-ylsulfonylmethyl)cyclohexane-1-carboxylic acid Openeye Name: 2-[5-(4-fluorophenyl)pyrimidin-2-yl]-1-(piperazin-1-ylsulfonylmethyl)cyclohexanecarboxylic acid CAS Name: 2-[5-(4-fluorophenyl)-2-pyrimidinyl]-1-(1-piperazinylsulfonylmethyl)-1-cyclohexanecarboxylic acid IUPAC Name: 2-[5-(4-fluorophenyl)pyrimidin-2-yl]-1-(piperazin-1-ylsulfonylmethyl)cyclohexane-1-carboxylic acid Traditional Name: 2-[5-(4-fluorophenyl)pyrimidin-2-yl]-1-(piperazinosulfonylmethyl)cyclohexanecarboxylic acid Formula: C22H27FN4O4S MolecularWeight: 462.537583

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)C2=NC=C(C=N2)C3=CC=C(C=C3)F)(CS(=O)(=O)N4CCNCC4)C(=O)O

Isomeric SMILES

C1CCC(C(C1)C2=NC=C(C=N2)C3=CC=C(C=C3)F)(CS(=O)(=O)N4CCNCC4)C(=O)O

InChI

InChI=1S/C22H27FN4O4S/c23-18-6-4-16(5-7-18)17-13-25-20(26-14-17)19-3-1-2-8-22(19,21(28)29)15-32(30,31)27-11-9-24-10-12-27/h4-7,13-14,19,24H,1-3,8-12,15H2,(H,28,29)