[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone

C24H22F3N3O3 — CID 143702298

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone (PubChem CID 143702298) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
• PubChem CID: 143702298
• Molecular Formula: C24H22F3N3O3
• Molecular Weight: 457.45 g/mol
• Exact Mass: 457.16
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
• SMILES: Cc1ccc(Nc2c(C(=O)N3CC(O)(CNc4ccccc4O)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C24H22F3N3O3/c1-14-6-9-18(17(26)10-14)29-22-15(7-8-16(25)21(22)27)23(32)30-12-24(33,13-30)11-28-19-4-2-3-5-20(19)31/h2-10,28-29,31,33H,11-13H2,1H3
• InChIKey: JRSRECGSKKSDQA-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone (CID 143702298) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone is Cc1ccc(Nc2c(C(=O)N3CC(O)(CNc4ccccc4O)C3)ccc(F)c2F)c(F)c1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone?

The InChIKey is JRSRECGSKKSDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-14-6-9-18(17(26)10-14)29-22-15(7-8-16(25)21(22)27)23(32)30-12-24(33,13-30)11-28-19-4-2-3-5-20(19)31/h2-10,28-29,31,33H,11-13H2,1H3.

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone?

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone has a molecular weight of 457.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 143702298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).