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

C31H37Cl2F3N8O3 — CID 155098902

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

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride (PubChem CID 155098902) has the molecular formula C31H37Cl2F3N8O3 and a molecular weight of 697.59 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
• PubChem CID: 155098902
• Molecular Formula: C31H37Cl2F3N8O3
• Molecular Weight: 697.59 g/mol
• Exact Mass: 696.23
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
• SMILES: Cl.Cn1c(-c2cn(CC3CCC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1
• InChI: InChI=1S/C31H36ClF3N8O3.ClH/c1-40-25(23-18-43(17-19-3-2-4-19)39-26(23)31(33,34)35)16-37-27(40)28(44)38-21-5-6-22(24(32)15-21)30(46)42-13-11-41(12-14-42)29(45)20-7-9-36-10-8-20;/h5-6,15-16,18-20,36H,2-4,7-14,17H2,1H3,(H,38,44);1H
• InChIKey: PLANZRPMIUTYBN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 117.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.59
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride (CID 155098902) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride.

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

The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride is Cl.Cn1c(-c2cn(CC3CCC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1.

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

The InChIKey is PLANZRPMIUTYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N8O3.ClH/c1-40-25(23-18-43(17-19-3-2-4-19)39-26(23)31(33,34)35)16-37-27(40)28(44)38-21-5-6-22(24(32)15-21)30(46)42-13-11-41(12-14-42)29(45)20-7-9-36-10-8-20;/h5-6,15-16,18-20,36H,2-4,7-14,17H2,1H3,(H,38,44);1H.

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

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride has a molecular weight of 697.59 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 155098902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).