N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide

C29H31ClF2N6O6 — CID 166666901

About N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide

N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide (PubChem CID 166666901) has the molecular formula C29H31ClF2N6O6 and a molecular weight of 633.05 g/mol. Its IUPAC name is N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide
• PubChem CID: 166666901
• Molecular Formula: C29H31ClF2N6O6
• Molecular Weight: 633.05 g/mol
• Exact Mass: 632.20
• IUPAC Name: N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide
• SMILES: COc1ccc(Cc2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CCOCCC(N)=O)CC4)c(Cl)c3)[nH]2)c(F)c1F
• InChI: InChI=1S/C29H31ClF2N6O6/c1-43-22-5-2-17(25(31)26(22)32)14-19-16-34-27(35-19)28(41)36-18-3-4-20(21(30)15-18)29(42)38-10-8-37(9-11-38)24(40)7-13-44-12-6-23(33)39/h2-5,15-16H,6-14H2,1H3,(H2,33,39)(H,34,35)(H,36,41)
• InChIKey: HGZUMNZYHJOTNV-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 159.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.05
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide (CID 166666901) is N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide is COc1ccc(Cc2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CCOCCC(N)=O)CC4)c(Cl)c3)[nH]2)c(F)c1F.

What is the InChIKey of N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide?

The InChIKey is HGZUMNZYHJOTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N6O6/c1-43-22-5-2-17(25(31)26(22)32)14-19-16-34-27(35-19)28(41)36-18-3-4-20(21(30)15-18)29(42)38-10-8-37(9-11-38)24(40)7-13-44-12-6-23(33)39/h2-5,15-16H,6-14H2,1H3,(H2,33,39)(H,34,35)(H,36,41).

What are the key properties of N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide?

N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide has a molecular weight of 633.05 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 166666901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).