methyl 4-[3-cyano-8-(4-fluoranylphenoxy)-2-methyl-7-piperazin-1-yl-octan-3-yl]benzoate

Systemtic Name: methyl 4-[3-cyano-8-(4-fluoranylphenoxy)-2-methyl-7-piperazin-1-yl-octan-3-yl]benzoate Openeye Name: methyl 4-[1-cyano-6-(4-fluorophenoxy)-1-isopropyl-5-piperazin-1-yl-hexyl]benzoate CAS Name: 4-[3-cyano-8-(4-fluorophenoxy)-2-methyl-7-(1-piperazinyl)octan-3-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[3-cyano-8-(4-fluorophenoxy)-2-methyl-7-piperazin-1-yloctan-3-yl]benzoate Traditional Name: 4-[1-cyano-6-(4-fluorophenoxy)-1-isopropyl-5-piperazino-hexyl]benzoic acid methyl ester Formula: C28H36FN3O3 MolecularWeight: 481.602143

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CCCC(COC1=CC=C(C=C1)F)N2CCNCC2)(C#N)C3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC(C)C(CCCC(COC1=CC=C(C=C1)F)N2CCNCC2)(C#N)C3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C28H36FN3O3/c1-21(2)28(20-30,23-8-6-22(7-9-23)27(33)34-3)14-4-5-25(32-17-15-31-16-18-32)19-35-26-12-10-24(29)11-13-26/h6-13,21,25,31H,4-5,14-19H2,1-3H3