1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide

C21H21F3IN3O3 — CID 57448422

About 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide

1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide (PubChem CID 57448422) has the molecular formula C21H21F3IN3O3 and a molecular weight of 547.32 g/mol. Its IUPAC name is 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide
• PubChem CID: 57448422
• Molecular Formula: C21H21F3IN3O3
• Molecular Weight: 547.32 g/mol
• Exact Mass: 547.06
• IUPAC Name: 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide
• SMILES: CCN(CCO)C(=O)C1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C21H21F3IN3O3/c1-2-27(7-8-29)20(30)12-10-28(11-12)21(31)14-4-5-15(22)18(24)19(14)26-17-6-3-13(25)9-16(17)23/h3-6,9,12,26,29H,2,7-8,10-11H2,1H3
• InChIKey: ZDIUOGXBJFHSPF-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.32
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
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-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide?

The IUPAC name of 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide (CID 57448422) is 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide.

What is the SMILES notation for 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide?

The canonical SMILES for 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide is CCN(CCO)C(=O)C1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide?

The InChIKey is ZDIUOGXBJFHSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3IN3O3/c1-2-27(7-8-29)20(30)12-10-28(11-12)21(31)14-4-5-15(22)18(24)19(14)26-17-6-3-13(25)9-16(17)23/h3-6,9,12,26,29H,2,7-8,10-11H2,1H3.

What are the key properties of 1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide?

1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide has a molecular weight of 547.32 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 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-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide is sourced from PubChem (CID 57448422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).