[1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite

C26H27ClFIN6O4 — CID 118424150

About [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite

[1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite (PubChem CID 118424150) has the molecular formula C26H27ClFIN6O4 and a molecular weight of 668.90 g/mol. Its IUPAC name is [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite.

Molecular Properties

• Compound Name: [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite
• PubChem CID: 118424150
• Molecular Formula: C26H27ClFIN6O4
• Molecular Weight: 668.90 g/mol
• Exact Mass: 668.08
• IUPAC Name: [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite
• SMILES: O=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCN2CCCC(OI)C2)cc1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H27ClFIN6O4/c27-21-13-16(28)4-9-20(21)24(36)33-17-5-7-18(8-6-17)34-26(38)23-22(31-15-32-23)25(37)30-10-2-12-35-11-1-3-19(14-35)39-29/h4-9,13,15,19H,1-3,10-12,14H2,(H,30,37)(H,31,32)(H,33,36)(H,34,38)
• InChIKey: PYESLFAYMCLYGT-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.90
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite?

The IUPAC name of [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite (CID 118424150) is [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite.

What is the SMILES notation for [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite?

The canonical SMILES for [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite is O=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCN2CCCC(OI)C2)cc1)c1ccc(F)cc1Cl.

What is the InChIKey of [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite?

The InChIKey is PYESLFAYMCLYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFIN6O4/c27-21-13-16(28)4-9-20(21)24(36)33-17-5-7-18(8-6-17)34-26(38)23-22(31-15-32-23)25(37)30-10-2-12-35-11-1-3-19(14-35)39-29/h4-9,13,15,19H,1-3,10-12,14H2,(H,30,37)(H,31,32)(H,33,36)(H,34,38).

What are the key properties of [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite?

[1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite has a molecular weight of 668.90 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite is sourced from PubChem (CID 118424150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).