[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone

C20H16F3IN4O2 — CID 58222294

About [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone (PubChem CID 58222294) has the molecular formula C20H16F3IN4O2 and a molecular weight of 528.27 g/mol. Its IUPAC name is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
• PubChem CID: 58222294
• Molecular Formula: C20H16F3IN4O2
• Molecular Weight: 528.27 g/mol
• Exact Mass: 528.03
• IUPAC Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)(Cn2ccnn2)C1
• InChI: InChI=1S/C20H16F3IN4O2/c21-16-4-3-14(15(18(16)23)7-12-1-2-13(24)8-17(12)22)19(29)27-9-20(30,10-27)11-28-6-5-25-26-28/h1-6,8,30H,7,9-11H2
• InChIKey: NFTLSMBQYUFMHJ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.27
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone (CID 58222294) is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone.

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

The canonical SMILES for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)(Cn2ccnn2)C1.

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

The InChIKey is NFTLSMBQYUFMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3IN4O2/c21-16-4-3-14(15(18(16)23)7-12-1-2-13(24)8-17(12)22)19(29)27-9-20(30,10-27)11-28-6-5-25-26-28/h1-6,8,30H,7,9-11H2.

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

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone has a molecular weight of 528.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 58222294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).