2-[1-[3-[[4-[azanyl-[4-(4-fluorophenyl)piperazin-1-ium-1-ylidene]methyl]-2-fluoranyl-phenyl]carbonylamino]-2,2-dimethyl-pentanoyl]piperidin-4-yl]ethanoic acid; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 2-[1-[3-[[4-[azanyl-[4-(4-fluorophenyl)piperazin-1-ium-1-ylidene]methyl]-2-fluoranyl-phenyl]carbonylamino]-2,2-dimethyl-pentanoyl]piperidin-4-yl]ethanoic acid; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 2-[1-[3-[[4-[amino-[4-(4-fluorophenyl)piperazin-1-ium-1-ylidene]methyl]-2-fluoro-benzoyl]amino]-2,2-dimethyl-pentanoyl]-4-piperidyl]acetic acid; 2,2,2-trifluoroacetate CAS Name: 2-[1-[3-[[[4-[amino-[4-(4-fluorophenyl)-1-piperazin-1-iumylidene]methyl]-2-fluorophenyl]-oxomethyl]amino]-2,2-dimethyl-1-oxopentyl]-4-piperidinyl]acetic acid; 2,2,2-trifluoroacetate IUPAC Name: 2-[1-[3-[[4-[amino-[4-(4-fluorophenyl)piperazin-1-ium-1-ylidene]methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid; 2,2,2-trifluoroacetate Traditional Name: 2-[1-[3-[[4-[amino-[4-(4-fluorophenyl)piperazin-1-ium-1-ylidene]methyl]-2-fluoro-benzoyl]amino]-2,2-dimethyl-pentanoyl]-4-piperidyl]acetic acid; 2,2,2-trifluoroacetate Formula: C34H42F5N5O6 MolecularWeight: 711.719196

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(C)(C)C(=O)N1CCC(CC1)CC(=O)O)NC(=O)C2=C(C=C(C=C2)C(=[N+]3CCN(CC3)C4=CC=C(C=C4)F)N)F.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CCC(C(C)(C)C(=O)N1CCC(CC1)CC(=O)O)NC(=O)C2=C(C=C(C=C2)C(=[N+]3CCN(CC3)C4=CC=C(C=C4)F)N)F.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C32H41F2N5O4.C2HF3O2/c1-4-27(32(2,3)31(43)39-13-11-21(12-14-39)19-28(40)41)36-30(42)25-10-5-22(20-26(25)34)29(35)38-17-15-37(16-18-38)24-8-6-23(33)7-9-24;3-2(4,5)1(6)7/h5-10,20-21,27,35H,4,11-19H2,1-3H3,(H2,36,40,41,42);(H,6,7)