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

C28H32ClF3N8O3 — CID 155101470

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-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-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101470) has the molecular formula C28H32ClF3N8O3 and a molecular weight of 621.06 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-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-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
• PubChem CID: 155101470
• Molecular Formula: C28H32ClF3N8O3
• Molecular Weight: 621.06 g/mol
• Exact Mass: 620.22
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
• SMILES: CCc1[nH]nc(C(F)(F)F)c1Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCNCC4)CC3)c(Cl)c2)[nH]1
• InChI: InChI=1S/C28H32ClF3N8O3/c1-2-22-20(23(38-37-22)28(30,31)32)13-18-15-34-24(35-18)25(41)36-17-3-4-19(21(29)14-17)27(43)40-11-9-39(10-12-40)26(42)16-5-7-33-8-6-16/h3-4,14-16,33H,2,5-13H2,1H3,(H,34,35)(H,36,41)(H,37,38)
• InChIKey: JCOCQIQFKRWJOO-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 139.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.06
LogP ≤ 5	3.49
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-ethyl-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-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101470) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-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-ethyl-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-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is CCc1[nH]nc(C(F)(F)F)c1Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCNCC4)CC3)c(Cl)c2)[nH]1.

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

The InChIKey is JCOCQIQFKRWJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N8O3/c1-2-22-20(23(38-37-22)28(30,31)32)13-18-15-34-24(35-18)25(41)36-17-3-4-19(21(29)14-17)27(43)40-11-9-39(10-12-40)26(42)16-5-7-33-8-6-16/h3-4,14-16,33H,2,5-13H2,1H3,(H,34,35)(H,36,41)(H,37,38).

What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-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-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 621.06 g/mol, XLogP of 3.49, 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-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).