4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C29H32F3IN8O5 — CID 175549212

About 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175549212) has the molecular formula C29H32F3IN8O5 and a molecular weight of 756.52 g/mol. Its IUPAC name is 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175549212
• Molecular Formula: C29H32F3IN8O5
• Molecular Weight: 756.52 g/mol
• Exact Mass: 756.15
• IUPAC Name: 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCNC(=O)c1cnn(-c2cccc3c2[nH]c(=O)n3C2CCN(C(=O)Nc3ccc(I)cc3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31IN8O3.C2HF3O2/c1-33(2)15-12-29-25(37)18-16-30-35(17-18)22-4-3-5-23-24(22)32-27(39)36(23)21-10-13-34(14-11-21)26(38)31-20-8-6-19(28)7-9-20;3-2(4,5)1(6)7/h3-9,16-17,21H,10-15H2,1-2H3,(H,29,37)(H,31,38)(H,32,39);(H,6,7)
• InChIKey: WFRBJCKKRPUWPZ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 157.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 175549212) is 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)c1cnn(-c2cccc3c2[nH]c(=O)n3C2CCN(C(=O)Nc3ccc(I)cc3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WFRBJCKKRPUWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31IN8O3.C2HF3O2/c1-33(2)15-12-29-25(37)18-16-30-35(17-18)22-4-3-5-23-24(22)32-27(39)36(23)21-10-13-34(14-11-21)26(38)31-20-8-6-19(28)7-9-20;3-2(4,5)1(6)7/h3-9,16-17,21H,10-15H2,1-2H3,(H,29,37)(H,31,38)(H,32,39);(H,6,7).

What are the key properties of 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 756.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175549212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).