4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H28F3N7O — CID 135126413

About 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135126413) has the molecular formula C32H28F3N7O and a molecular weight of 583.62 g/mol. Its IUPAC name is 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 135126413
• Molecular Formula: C32H28F3N7O
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.23
• IUPAC Name: 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1ccc2c(c1)ncn2-c1cn(C2CCN(C)CC2)cn1
• InChI: InChI=1S/C32H28F3N7O/c1-21-3-6-24(31(43)39-29-17-25(9-12-36-29)32(33,34)35)16-23(21)7-4-22-5-8-28-27(15-22)37-20-42(28)30-18-41(19-38-30)26-10-13-40(2)14-11-26/h3,5-6,8-9,12,15-20,26H,10-11,13-14H2,1-2H3,(H,36,39,43)
• InChIKey: REKMJDDHEQZCJT-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135126413) is 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1ccc2c(c1)ncn2-c1cn(C2CCN(C)CC2)cn1.

What is the InChIKey of 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is REKMJDDHEQZCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O/c1-21-3-6-24(31(43)39-29-17-25(9-12-36-29)32(33,34)35)16-23(21)7-4-22-5-8-28-27(15-22)37-20-42(28)30-18-41(19-38-30)26-10-13-40(2)14-11-26/h3,5-6,8-9,12,15-20,26H,10-11,13-14H2,1-2H3,(H,36,39,43).

What are the key properties of 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 583.62 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135126413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).