2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium

C30H36ClF2N6O5+ — CID 166463517

About 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium

2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium (PubChem CID 166463517) has the molecular formula C30H36ClF2N6O5+ and a molecular weight of 634.10 g/mol. Its IUPAC name is 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium
• PubChem CID: 166463517
• Molecular Formula: C30H36ClF2N6O5+
• Molecular Weight: 634.10 g/mol
• Exact Mass: 633.24
• IUPAC Name: 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CCOCC[NH+](C)C)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C30H35ClF2N6O5/c1-36(2)14-16-44-15-9-25(40)38-10-12-39(13-11-38)30(42)20-6-5-19(17-22(20)31)35-29(41)28-34-18-23(37(28)3)21-7-8-24(43-4)27(33)26(21)32/h5-8,17-18H,9-16H2,1-4H3,(H,35,41)/p+1
• InChIKey: FHSUYAOJLIZSPA-UHFFFAOYSA-O
• XLogP: 2.12
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.10
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
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 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium?

The IUPAC name of 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium (CID 166463517) is 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium.

What is the SMILES notation for 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium?

The canonical SMILES for 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CCOCC[NH+](C)C)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium?

The InChIKey is FHSUYAOJLIZSPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35ClF2N6O5/c1-36(2)14-16-44-15-9-25(40)38-10-12-39(13-11-38)30(42)20-6-5-19(17-22(20)31)35-29(41)28-34-18-23(37(28)3)21-7-8-24(43-4)27(33)26(21)32/h5-8,17-18H,9-16H2,1-4H3,(H,35,41)/p+1.

What are the key properties of 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium?

2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium has a molecular weight of 634.10 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium is sourced from PubChem (CID 166463517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).