1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide

C28H30Cl3N7O3 — CID 166347265

About 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide

1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 166347265) has the molecular formula C28H30Cl3N7O3 and a molecular weight of 618.95 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 166347265
• Molecular Formula: C28H30Cl3N7O3
• Molecular Weight: 618.95 g/mol
• Exact Mass: 617.15
• IUPAC Name: 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide
• SMILES: CC(C)(C)Cn1c(=O)[nH]c2cccc(C(=O)N3CCC(C(=O)NCc4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)CC3)c21
• InChI: InChI=1S/C28H30Cl3N7O3/c1-28(2,3)15-37-24-18(5-4-6-22(24)33-27(37)41)26(40)36-9-7-16(8-10-36)25(39)32-13-17-14-38(35-34-17)23-12-20(30)19(29)11-21(23)31/h4-6,11-12,14,16H,7-10,13,15H2,1-3H3,(H,32,39)(H,33,41)
• InChIKey: CVCFVCSOAJJFPK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 117.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.95
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide (CID 166347265) is 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide is CC(C)(C)Cn1c(=O)[nH]c2cccc(C(=O)N3CCC(C(=O)NCc4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)CC3)c21.

What is the InChIKey of 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide?

The InChIKey is CVCFVCSOAJJFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N7O3/c1-28(2,3)15-37-24-18(5-4-6-22(24)33-27(37)41)26(40)36-9-7-16(8-10-36)25(39)32-13-17-14-38(35-34-17)23-12-20(30)19(29)11-21(23)31/h4-6,11-12,14,16H,7-10,13,15H2,1-3H3,(H,32,39)(H,33,41).

What are the key properties of 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide?

1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 618.95 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,2-dimethylpropyl)-2-oxo-1H-benzimidazole-4-carbonyl]-N-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 166347265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).