1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide

C22H22F3IN2O4 — CID 58222305

About 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide

1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide (PubChem CID 58222305) has the molecular formula C22H22F3IN2O4 and a molecular weight of 562.33 g/mol. Its IUPAC name is 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide
• PubChem CID: 58222305
• Molecular Formula: C22H22F3IN2O4
• Molecular Weight: 562.33 g/mol
• Exact Mass: 562.06
• IUPAC Name: 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide
• SMILES: O=C(NCCC(O)CO)C1CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
• InChI: InChI=1S/C22H22F3IN2O4/c23-18-4-3-16(17(20(18)25)7-12-1-2-14(26)8-19(12)24)22(32)28-9-13(10-28)21(31)27-6-5-15(30)11-29/h1-4,8,13,15,29-30H,5-7,9-11H2,(H,27,31)
• InChIKey: HASAVIGWVHGOHX-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.33
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide?

The IUPAC name of 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide (CID 58222305) is 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide.

What is the SMILES notation for 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide?

The canonical SMILES for 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide is O=C(NCCC(O)CO)C1CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1.

What is the InChIKey of 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide?

The InChIKey is HASAVIGWVHGOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3IN2O4/c23-18-4-3-16(17(20(18)25)7-12-1-2-14(26)8-19(12)24)22(32)28-9-13(10-28)21(31)27-6-5-15(30)11-29/h1-4,8,13,15,29-30H,5-7,9-11H2,(H,27,31).

What are the key properties of 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide?

1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide has a molecular weight of 562.33 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide is sourced from PubChem (CID 58222305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).