4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

C36H36F3N5O3 — CID 90040034

About 4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 90040034) has the molecular formula C36H36F3N5O3 and a molecular weight of 643.71 g/mol. Its IUPAC name is 4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 90040034
• Molecular Formula: C36H36F3N5O3
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.28
• IUPAC Name: 4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(Cc2ccc(CNC(=O)c3ccc(-c4nc5ccccc5n4Cc4ccccc4)cc3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H35N5O.C2HF3O2/c1-37-19-21-38(22-20-37)24-28-13-11-26(12-14-28)23-35-34(40)30-17-15-29(16-18-30)33-36-31-9-5-6-10-32(31)39(33)25-27-7-3-2-4-8-27;3-2(4,5)1(6)7/h2-18H,19-25H2,1H3,(H,35,40);(H,6,7)
• InChIKey: PLQMYILOCVAREL-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 90040034) is 4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is CN1CCN(Cc2ccc(CNC(=O)c3ccc(-c4nc5ccccc5n4Cc4ccccc4)cc3)cc2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is PLQMYILOCVAREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O.C2HF3O2/c1-37-19-21-38(22-20-37)24-28-13-11-26(12-14-28)23-35-34(40)30-17-15-29(16-18-30)33-36-31-9-5-6-10-32(31)39(33)25-27-7-3-2-4-8-27;3-2(4,5)1(6)7/h2-18H,19-25H2,1H3,(H,35,40);(H,6,7).

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

4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 643.71 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90040034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).