3-[(1,4-dimethylpiperidin-1-ium-1-yl)methyl]-N-[[4-fluoranyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-[(1,4-dimethylpiperidin-1-ium-1-yl)methyl]-N-[[4-fluoranyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[(1,4-dimethylpiperidin-1-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide; 2,2,2-trifluoroacetic acid CAS Name: 3-[(1,4-dimethyl-1-piperidin-1-iumyl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methyl-1-piperazinyl]methyl]phenyl]phenyl]methyl]benzamide; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[(1,4-dimethylpiperidin-1-ium-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide; 2,2,2-trifluoroacetic acid Traditional Name: 3-[(1,4-dimethylpiperidin-1-ium-1-yl)methyl]-N-[4-fluoro-3-[3-[[(3S)-3-methylpiperazino]methyl]phenyl]benzyl]benzamide; 2,2,2-trifluoroacetic acid Formula: C38H46F7N4O5+ MolecularWeight: 771.784462

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[N+](CC1)(C)CC2=CC=CC(=C2)C(=O)NCC3=CC(=C(C=C3)F)C4=CC(=CC=C4)CN5CCNC(C5)C.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

C[C@H]1CN(CCN1)CC2=CC=CC(=C2)C3=C(C=CC(=C3)CNC(=O)C4=CC(=CC=C4)C[N+]5(CCC(CC5)C)C)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C34H43FN4O.2C2HF3O2/c1-25-12-16-39(3,17-13-25)24-29-7-5-9-31(19-29)34(40)37-21-27-10-11-33(35)32(20-27)30-8-4-6-28(18-30)23-38-15-14-36-26(2)22-38;2*3-2(4,5)1(6)7/h4-11,18-20,25-26,36H,12-17,21-24H2,1-3H3;2*(H,6,7)/p+1/t25?,26-,39?;;/m0../s1