[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite

C25H25ClFIN6O4 — CID 118424156

About [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite

[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite (PubChem CID 118424156) has the molecular formula C25H25ClFIN6O4 and a molecular weight of 654.87 g/mol. Its IUPAC name is [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite.

Molecular Properties

• Compound Name: [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
• PubChem CID: 118424156
• Molecular Formula: C25H25ClFIN6O4
• Molecular Weight: 654.87 g/mol
• Exact Mass: 654.07
• IUPAC Name: [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
• SMILES: O=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN2CCC(OI)CC2)cc1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C25H25ClFIN6O4/c26-20-13-15(27)1-6-19(20)23(35)32-16-2-4-17(5-3-16)33-25(37)22-21(30-14-31-22)24(36)29-9-12-34-10-7-18(38-28)8-11-34/h1-6,13-14,18H,7-12H2,(H,29,36)(H,30,31)(H,32,35)(H,33,37)
• InChIKey: AEGUGVMQZXUCKZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.87
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite?

The IUPAC name of [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite (CID 118424156) is [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite.

What is the SMILES notation for [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite?

The canonical SMILES for [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite is O=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN2CCC(OI)CC2)cc1)c1ccc(F)cc1Cl.

What is the InChIKey of [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite?

The InChIKey is AEGUGVMQZXUCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFIN6O4/c26-20-13-15(27)1-6-19(20)23(35)32-16-2-4-17(5-3-16)33-25(37)22-21(30-14-31-22)24(36)29-9-12-34-10-7-18(38-28)8-11-34/h1-6,13-14,18H,7-12H2,(H,29,36)(H,30,31)(H,32,35)(H,33,37).

What are the key properties of [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite?

[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite has a molecular weight of 654.87 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite is sourced from PubChem (CID 118424156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).