2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide

C22H24F3IN4O2 — CID 118072595

About 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide

2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide (PubChem CID 118072595) has the molecular formula C22H24F3IN4O2 and a molecular weight of 560.36 g/mol. Its IUPAC name is 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide
• PubChem CID: 118072595
• Molecular Formula: C22H24F3IN4O2
• Molecular Weight: 560.36 g/mol
• Exact Mass: 560.09
• IUPAC Name: 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)CNC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C22H24F3IN4O2/c1-3-29(4-2)19(31)10-27-14-11-30(12-14)22(32)15-6-7-16(23)20(25)21(15)28-18-8-5-13(26)9-17(18)24/h5-9,14,27-28H,3-4,10-12H2,1-2H3
• InChIKey: LIBYFFLZRAEPFW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.36
LogP ≤ 5	3.73
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 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide?

The IUPAC name of 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide (CID 118072595) is 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide.

What is the SMILES notation for 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide?

The canonical SMILES for 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide is CCN(CC)C(=O)CNC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide?

The InChIKey is LIBYFFLZRAEPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3IN4O2/c1-3-29(4-2)19(31)10-27-14-11-30(12-14)22(32)15-6-7-16(23)20(25)21(15)28-18-8-5-13(26)9-17(18)24/h5-9,14,27-28H,3-4,10-12H2,1-2H3.

What are the key properties of 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide?

2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide has a molecular weight of 560.36 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide is sourced from PubChem (CID 118072595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).