N-[[4-fluoranyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzamide; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: N-[[4-fluoranyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzamide; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[[4-[(E)-cinnamyl]piperazin-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: N-[[4-fluoro-3-[3-[[(3S)-3-methyl-1-piperazinyl]methyl]phenyl]phenyl]methyl]-3-[[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]methyl]benzamide; 2,2,2-trifluoroacetic acid IUPAC Name: N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzamide; 2,2,2-trifluoroacetic acid Traditional Name: 3-[[4-[(E)-cinnamyl]piperazino]methyl]-N-[4-fluoro-3-[3-[[(3S)-3-methylpiperazino]methyl]phenyl]benzyl]benzamide; 2,2,2-trifluoroacetic acid Formula: C48H50F13N5O9 MolecularWeight: 1087.917942

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1)CC2=CC=CC(=C2)C3=C(C=CC(=C3)CNC(=O)C4=CC(=CC=C4)CN5CCN(CC5)CC=CC6=CC=CC=C6)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.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)CN5CCN(CC5)C/C=C/C6=CC=CC=C6)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C40H46FN5O.4C2HF3O2/c1-31-28-46(19-17-42-31)30-34-10-5-13-36(24-34)38-26-33(15-16-39(38)41)27-43-40(47)37-14-6-11-35(25-37)29-45-22-20-44(21-23-45)18-7-12-32-8-3-2-4-9-32;4*3-2(4,5)1(6)7/h2-16,24-26,31,42H,17-23,27-30H2,1H3,(H,43,47);4*(H,6,7)/b12-7+;;;;/t31-;;;;/m0..../s1