N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C27H30ClF3N8O3 — CID 155098085

About N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide

N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155098085) has the molecular formula C27H30ClF3N8O3 and a molecular weight of 607.04 g/mol. Its IUPAC name is N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 155098085
• Molecular Formula: C27H30ClF3N8O3
• Molecular Weight: 607.04 g/mol
• Exact Mass: 606.21
• IUPAC Name: N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2c(C(F)(F)F)n[nH]c2C2CC2)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CCCN)CC2)c(Cl)c1
• InChI: InChI=1S/C27H30ClF3N8O3/c1-37-19(21-22(15-4-5-15)35-36-23(21)27(29,30)31)14-33-24(37)25(41)34-16-6-7-17(18(28)13-16)26(42)39-11-9-38(10-12-39)20(40)3-2-8-32/h6-7,13-15H,2-5,8-12,32H2,1H3,(H,34,41)(H,35,36)
• InChIKey: MOYUWATVQAUDBB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 142.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.04
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155098085) is N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide is Cn1c(-c2c(C(F)(F)F)n[nH]c2C2CC2)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CCCN)CC2)c(Cl)c1.

What is the InChIKey of N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is MOYUWATVQAUDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N8O3/c1-37-19(21-22(15-4-5-15)35-36-23(21)27(29,30)31)14-33-24(37)25(41)34-16-6-7-17(18(28)13-16)26(42)39-11-9-38(10-12-39)20(40)3-2-8-32/h6-7,13-15H,2-5,8-12,32H2,1H3,(H,34,41)(H,35,36).

What are the key properties of N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 607.04 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155098085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).