methyl 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: methyl 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: methyl 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-carbonyl]benzoate CAS Name: 4-[oxo-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperazin-4-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 4-[4-[4-(trifluoromethyl)benzyl]piperazin-4-ium-1-carbonyl]benzoic acid methyl ester Formula: C21H22F3N2O3+ MolecularWeight: 407.40619

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C(F)(F)F

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H21F3N2O3/c1-29-20(28)17-6-4-16(5-7-17)19(27)26-12-10-25(11-13-26)14-15-2-8-18(9-3-15)21(22,23)24/h2-9H,10-14H2,1H3/p+1