N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide; 2,2,2-trifluoroacetic acid CAS Name: N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1-piperazinyl)methyl]benzamide; 2,2,2-trifluoroacetic acid IUPAC Name: N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide; 2,2,2-trifluoroacetic acid Traditional Name: N-[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]benzyl]-3-[(4-methylpiperazino)methyl]benzamide; 2,2,2-trifluoroacetic acid Formula: C40H43F12N5O9 MolecularWeight: 965.778358

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CC2=CC=CC(=C2)C(=O)NCC3=CC=CC(=C3)C4=CC(=CC=C4)CN5CC6CC5CN6.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

CN1CCN(CC1)CC2=CC=CC(=C2)C(=O)NCC3=CC=CC(=C3)C4=CC(=CC=C4)CN5C[C@@H]6C[C@H]5CN6.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/C32H39N5O.4C2HF3O2/c1-35-11-13-36(14-12-35)21-25-6-4-10-29(17-25)32(38)34-19-24-5-2-8-27(15-24)28-9-3-7-26(16-28)22-37-23-30-18-31(37)20-33-30;4*3-2(4,5)1(6)7/h2-10,15-17,30-31,33H,11-14,18-23H2,1H3,(H,34,38);4*(H,6,7)/t30-,31-;;;;/m0..../s1