6-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]carbonyl-3,4-dimethyl-cyclohex-3-ene-1-carboxylic acid

Systemtic Name: 6-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]carbonyl-3,4-dimethyl-cyclohex-3-ene-1-carboxylic acid Openeye Name: 6-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazine-1-carbonyl]-3,4-dimethyl-cyclohex-3-ene-1-carboxylic acid CAS Name: 6-[[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazinyl]-oxomethyl]-3,4-dimethyl-1-cyclohex-3-enecarboxylic acid IUPAC Name: 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid Traditional Name: 6-[4-(2-chloro-6-fluoro-benzyl)piperazine-1-carbonyl]-3,4-dimethyl-cyclohex-3-ene-1-carboxylic acid Formula: C21H26ClFN2O3 MolecularWeight: 408.894143

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(CC(C(C1)C(=O)N2CCN(CC2)CC3=C(C=CC=C3Cl)F)C(=O)O)C

Isomeric SMILES

CC1=C(CC(C(C1)C(=O)N2CCN(CC2)CC3=C(C=CC=C3Cl)F)C(=O)O)C

InChI

InChI=1S/C21H26ClFN2O3/c1-13-10-15(16(21(27)28)11-14(13)2)20(26)25-8-6-24(7-9-25)12-17-18(22)4-3-5-19(17)23/h3-5,15-16H,6-12H2,1-2H3,(H,27,28)