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

C29H31ClF3N9O3 — CID 155098377

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

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155098377) has the molecular formula C29H31ClF3N9O3 and a molecular weight of 646.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(2-cyanoethyl)-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-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 155098377
• Molecular Formula: C29H31ClF3N9O3
• Molecular Weight: 646.07 g/mol
• Exact Mass: 645.22
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2cn(CCC#N)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H31ClF3N9O3/c1-39-23(21-17-42(10-2-7-34)38-24(21)29(31,32)33)16-36-25(39)26(43)37-19-3-4-20(22(30)15-19)28(45)41-13-11-40(12-14-41)27(44)18-5-8-35-9-6-18/h3-4,15-18,35H,2,5-6,8-14H2,1H3,(H,37,43)
• InChIKey: DOBOBKUWMKUVLZ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 141.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.07
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(2-cyanoethyl)-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-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155098377) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(2-cyanoethyl)-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-(2-cyanoethyl)-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-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is Cn1c(-c2cn(CCC#N)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-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is DOBOBKUWMKUVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N9O3/c1-39-23(21-17-42(10-2-7-34)38-24(21)29(31,32)33)16-36-25(39)26(43)37-19-3-4-20(22(30)15-19)28(45)41-13-11-40(12-14-41)27(44)18-5-8-35-9-6-18/h3-4,15-18,35H,2,5-6,8-14H2,1H3,(H,37,43).

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

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 646.07 g/mol, XLogP of 3.41, 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-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155098377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).