N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C31H34ClF3N8O4 — CID 155098113

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155098113) has the molecular formula C31H34ClF3N8O4 and a molecular weight of 675.11 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 155098113
• Molecular Formula: C31H34ClF3N8O4
• Molecular Weight: 675.11 g/mol
• Exact Mass: 674.23
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: COCC#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C31H34ClF3N8O4/c1-40-25(23-19-43(11-3-4-16-47-2)39-26(23)31(33,34)35)18-37-27(40)28(44)38-21-5-6-22(24(32)17-21)30(46)42-14-12-41(13-15-42)29(45)20-7-9-36-10-8-20/h5-6,17-20,36H,7-16H2,1-2H3,(H,38,44)
• InChIKey: GCKPPHKWMRLOBN-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.11
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155098113) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is COCC#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is GCKPPHKWMRLOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N8O4/c1-40-25(23-19-43(11-3-4-16-47-2)39-26(23)31(33,34)35)18-37-27(40)28(44)38-21-5-6-22(24(32)17-21)30(46)42-14-12-41(13-15-42)29(45)20-7-9-36-10-8-20/h5-6,17-20,36H,7-16H2,1-2H3,(H,38,44).

What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 675.11 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155098113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).