N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

C30H34ClF3N8O3 — CID 155101677

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101677) has the molecular formula C30H34ClF3N8O3 and a molecular weight of 647.10 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
• PubChem CID: 155101677
• Molecular Formula: C30H34ClF3N8O3
• Molecular Weight: 647.10 g/mol
• Exact Mass: 646.24
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2C2CCC2)[nH]1
• InChI: InChI=1S/C30H34ClF3N8O3/c31-23-15-19(4-5-21(23)29(45)42-12-10-41(11-13-42)28(44)18-6-8-35-9-7-18)38-27(43)26-36-16-20(37-26)14-22-24(17-2-1-3-17)39-40-25(22)30(32,33)34/h4-5,15-18,35H,1-3,6-14H2,(H,36,37)(H,38,43)(H,39,40)
• InChIKey: NVJCKRLZEJBSCN-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 139.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.10
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101677) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2C2CCC2)[nH]1.

What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

The InChIKey is NVJCKRLZEJBSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N8O3/c31-23-15-19(4-5-21(23)29(45)42-12-10-41(11-13-42)28(44)18-6-8-35-9-7-18)38-27(43)26-36-16-20(37-26)14-22-24(17-2-1-3-17)39-40-25(22)30(32,33)34/h4-5,15-18,35H,1-3,6-14H2,(H,36,37)(H,38,43)(H,39,40).

What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 647.10 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-[[5-cyclobutyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).