methyl 6-[3,4-bis(fluoranyl)phenyl]-1-[4-[(4-cyano-4-phenyl-cyclohexyl)amino]butyl]-1,2-dimethyl-4H-pyrimidin-1-ium-5-carboxylate

Systemtic Name: methyl 6-[3,4-bis(fluoranyl)phenyl]-1-[4-[(4-cyano-4-phenyl-cyclohexyl)amino]butyl]-1,2-dimethyl-4H-pyrimidin-1-ium-5-carboxylate Openeye Name: methyl 1-[4-[(4-cyano-4-phenyl-cyclohexyl)amino]butyl]-6-(3,4-difluorophenyl)-1,2-dimethyl-4H-pyrimidin-1-ium-5-carboxylate CAS Name: 1-[4-[(4-cyano-4-phenylcyclohexyl)amino]butyl]-6-(3,4-difluorophenyl)-1,2-dimethyl-4H-pyrimidin-1-ium-5-carboxylic acid methyl ester IUPAC Name: methyl 1-[4-[(4-cyano-4-phenylcyclohexyl)amino]butyl]-6-(3,4-difluorophenyl)-1,2-dimethyl-4H-pyrimidin-1-ium-5-carboxylate Traditional Name: 1-[4-[(4-cyano-4-phenyl-cyclohexyl)amino]butyl]-6-(3,4-difluorophenyl)-1,2-dimethyl-4H-pyrimidin-1-ium-5-carboxylic acid methyl ester Formula: C31H37F2N4O2+ MolecularWeight: 535.647886

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NCC(=C([N+]1(C)CCCCNC2CCC(CC2)(C#N)C3=CC=CC=C3)C4=CC(=C(C=C4)F)F)C(=O)OC

Isomeric SMILES

CC1=NCC(=C([N+]1(C)CCCCNC2CCC(CC2)(C#N)C3=CC=CC=C3)C4=CC(=C(C=C4)F)F)C(=O)OC

InChI

InChI=1S/C31H37F2N4O2/c1-22-36-20-26(30(38)39-3)29(23-11-12-27(32)28(33)19-23)37(22,2)18-8-7-17-35-25-13-15-31(21-34,16-14-25)24-9-5-4-6-10-24/h4-6,9-12,19,25,35H,7-8,13-18,20H2,1-3H3/q+1