N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

C24H27ClF3N7O2 — CID 155098429

About N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (PubChem CID 155098429) has the molecular formula C24H27ClF3N7O2 and a molecular weight of 537.97 g/mol. Its IUPAC name is N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• PubChem CID: 155098429
• Molecular Formula: C24H27ClF3N7O2
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• SMILES: C=C(C)Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)NCCCCN)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C24H27ClF3N7O2/c1-14(2)12-35-13-17(20(33-35)24(26,27)28)19-11-31-21(34(19)3)23(37)32-15-6-7-16(18(25)10-15)22(36)30-9-5-4-8-29/h6-7,10-11,13H,1,4-5,8-9,12,29H2,2-3H3,(H,30,36)(H,32,37)
• InChIKey: ZDYLPCSGBYSYQE-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 119.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The IUPAC name of N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (CID 155098429) is N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

What is the SMILES notation for N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The canonical SMILES for N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is C=C(C)Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)NCCCCN)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The InChIKey is ZDYLPCSGBYSYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N7O2/c1-14(2)12-35-13-17(20(33-35)24(26,27)28)19-11-31-21(34(19)3)23(37)32-15-6-7-16(18(25)10-15)22(36)30-9-5-4-8-29/h6-7,10-11,13H,1,4-5,8-9,12,29H2,2-3H3,(H,30,36)(H,32,37).

What are the key properties of N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide has a molecular weight of 537.97 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 155098429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).