[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone

C21H20F3IN2O2 — CID 58222142

About [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone (PubChem CID 58222142) has the molecular formula C21H20F3IN2O2 and a molecular weight of 516.30 g/mol. Its IUPAC name is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone
• PubChem CID: 58222142
• Molecular Formula: C21H20F3IN2O2
• Molecular Weight: 516.30 g/mol
• Exact Mass: 516.05
• IUPAC Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone
• SMILES: O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)(C2CCCN2)C1
• InChI: InChI=1S/C21H20F3IN2O2/c22-16-6-5-14(15(19(16)24)8-12-3-4-13(25)9-17(12)23)20(28)27-10-21(29,11-27)18-2-1-7-26-18/h3-6,9,18,26,29H,1-2,7-8,10-11H2
• InChIKey: ZINCLTUMBSXMRR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.30
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-pyrrolidin-2-ylazetidin-1-yl)methanone?

The IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone (CID 58222142) is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone.

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

The canonical SMILES for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone is O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)(C2CCCN2)C1.

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

The InChIKey is ZINCLTUMBSXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3IN2O2/c22-16-6-5-14(15(19(16)24)8-12-3-4-13(25)9-17(12)23)20(28)27-10-21(29,11-27)18-2-1-7-26-18/h3-6,9,18,26,29H,1-2,7-8,10-11H2.

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

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone has a molecular weight of 516.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-pyrrolidin-2-ylazetidin-1-yl)methanone is sourced from PubChem (CID 58222142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).