ethyl 3-[(2-fluorophenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: ethyl 3-[(2-fluorophenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(2-fluorobenzoyl)amino]benzoate CAS Name: 3-[[(2-fluorophenyl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(2-fluorobenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid ethyl ester Formula: C27H29FN3O3+ MolecularWeight: 462.535863

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4F

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4F

InChI

InChI=1S/C27H28FN3O3/c1-2-34-27(33)21-12-13-25(24(18-21)29-26(32)22-10-6-7-11-23(22)28)31-16-14-30(15-17-31)19-20-8-4-3-5-9-20/h3-13,18H,2,14-17,19H2,1H3,(H,29,32)/p+1