3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)

C49H47F13N4O9 — CID 11643783

About 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)

3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 11643783) has the molecular formula C49H47F13N4O9 and a molecular weight of 1082.91 g/mol. Its IUPAC name is 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 11643783
• Molecular Formula: C49H47F13N4O9
• Molecular Weight: 1082.91 g/mol
• Exact Mass: 1082.31
• IUPAC Name: 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(Cc5ccccc5)Cc5ccccc5)c4)ccc3F)c2)CCN1.O=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
• InChI: InChI=1S/C41H43FN4O.4C2HF3O2/c1-31-26-45(21-20-43-31)29-35-14-8-16-37(22-35)39-24-34(18-19-40(39)42)25-44-41(47)38-17-9-15-36(23-38)30-46(27-32-10-4-2-5-11-32)28-33-12-6-3-7-13-33;4*3-2(4,5)1(6)7/h2-19,22-24,31,43H,20-21,25-30H2,1H3,(H,44,47);4*(H,6,7)/t31-;;;;/m0..../s1
• InChIKey: LBPGKCHMZFDMAX-CIFKCOAGSA-N
• XLogP: 9.95
• TPSA: 196.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.91
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 11643783) is 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(Cc5ccccc5)Cc5ccccc5)c4)ccc3F)c2)CCN1.O=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.

What is the InChIKey of 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is LBPGKCHMZFDMAX-CIFKCOAGSA-N. The full InChI is InChI=1S/C41H43FN4O.4C2HF3O2/c1-31-26-45(21-20-43-31)29-35-14-8-16-37(22-35)39-24-34(18-19-40(39)42)25-44-41(47)38-17-9-15-36(23-38)30-46(27-32-10-4-2-5-11-32)28-33-12-6-3-7-13-33;4*3-2(4,5)1(6)7/h2-19,22-24,31,43H,20-21,25-30H2,1H3,(H,44,47);4*(H,6,7)/t31-;;;;/m0..../s1.

What are the key properties of 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)?

3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1082.91 g/mol, XLogP of 9.95, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dibenzylamino)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11643783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).