[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate

C28H27F3IN3O3 — CID 67051753

About [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate

[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate (PubChem CID 67051753) has the molecular formula C28H27F3IN3O3 and a molecular weight of 637.44 g/mol. Its IUPAC name is [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate
• PubChem CID: 67051753
• Molecular Formula: C28H27F3IN3O3
• Molecular Weight: 637.44 g/mol
• Exact Mass: 637.10
• IUPAC Name: [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate
• SMILES: CC(=O)OC1(CNCCc2ccc(C)cc2)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C28H27F3IN3O3/c1-17-3-5-19(6-4-17)11-12-33-14-28(38-18(2)36)15-35(16-28)27(37)21-8-9-22(29)25(31)26(21)34-24-10-7-20(32)13-23(24)30/h3-10,13,33-34H,11-12,14-16H2,1-2H3
• InChIKey: AYFFALNUVWBQEL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.44
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate?

The IUPAC name of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate (CID 67051753) is [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate.

What is the SMILES notation for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate?

The canonical SMILES for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate is CC(=O)OC1(CNCCc2ccc(C)cc2)CN(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]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate?

The InChIKey is AYFFALNUVWBQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3IN3O3/c1-17-3-5-19(6-4-17)11-12-33-14-28(38-18(2)36)15-35(16-28)27(37)21-8-9-22(29)25(31)26(21)34-24-10-7-20(32)13-23(24)30/h3-10,13,33-34H,11-12,14-16H2,1-2H3.

What are the key properties of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate?

[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate has a molecular weight of 637.44 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate is sourced from PubChem (CID 67051753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).