N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide

C20H19F3IN3O3 — CID 59469153

About N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide

N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide (PubChem CID 59469153) has the molecular formula C20H19F3IN3O3 and a molecular weight of 533.29 g/mol. Its IUPAC name is N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide
• PubChem CID: 59469153
• Molecular Formula: C20H19F3IN3O3
• Molecular Weight: 533.29 g/mol
• Exact Mass: 533.04
• IUPAC Name: N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide
• SMILES: CC(=O)NC(C)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C20H19F3IN3O3/c1-10(25-11(2)28)20(30)8-27(9-20)19(29)13-4-5-14(21)17(23)18(13)26-16-6-3-12(24)7-15(16)22/h3-7,10,26,30H,8-9H2,1-2H3,(H,25,28)
• InChIKey: BOKGKONXPQKEIY-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.29
LogP ≤ 5	3.16
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 N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide?

The IUPAC name of N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide (CID 59469153) is N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide?

The canonical SMILES for N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide is CC(=O)NC(C)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide?

The InChIKey is BOKGKONXPQKEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3IN3O3/c1-10(25-11(2)28)20(30)8-27(9-20)19(29)13-4-5-14(21)17(23)18(13)26-16-6-3-12(24)7-15(16)22/h3-7,10,26,30H,8-9H2,1-2H3,(H,25,28).

What are the key properties of N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide?

N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide has a molecular weight of 533.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 59469153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).