[3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone

C20H21F3IN3O2 — CID 59468998

About [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone

[3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone (PubChem CID 59468998) has the molecular formula C20H21F3IN3O2 and a molecular weight of 519.31 g/mol. Its IUPAC name is [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone.

Molecular Properties

• Compound Name: [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
• PubChem CID: 59468998
• Molecular Formula: C20H21F3IN3O2
• Molecular Weight: 519.31 g/mol
• Exact Mass: 519.06
• IUPAC Name: [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
• SMILES: CCCC(N)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C20H21F3IN3O2/c1-2-3-16(25)20(29)9-27(10-20)19(28)12-5-6-13(21)17(23)18(12)26-15-7-4-11(24)8-14(15)22/h4-8,16,26,29H,2-3,9-10,25H2,1H3
• InChIKey: JXFNFKZLJVMIJV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 78.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.31
LogP ≤ 5	3.77
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 [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?

The IUPAC name of [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone (CID 59468998) is [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone.

What is the SMILES notation for [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?

The canonical SMILES for [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone is CCCC(N)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?

The InChIKey is JXFNFKZLJVMIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3IN3O2/c1-2-3-16(25)20(29)9-27(10-20)19(28)12-5-6-13(21)17(23)18(12)26-15-7-4-11(24)8-14(15)22/h4-8,16,26,29H,2-3,9-10,25H2,1H3.

What are the key properties of [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?

[3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone has a molecular weight of 519.31 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone is sourced from PubChem (CID 59468998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).