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

C20H20F3IN4O — CID 68513262

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

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone (PubChem CID 68513262) has the molecular formula C20H20F3IN4O and a molecular weight of 516.31 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone
• PubChem CID: 68513262
• Molecular Formula: C20H20F3IN4O
• Molecular Weight: 516.31 g/mol
• Exact Mass: 516.06
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone
• SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(C2CNCCN2)C1
• InChI: InChI=1S/C20H20F3IN4O/c21-14-3-2-13(19(18(14)23)27-16-4-1-12(24)7-15(16)22)20(29)28-9-11(10-28)17-8-25-5-6-26-17/h1-4,7,11,17,25-27H,5-6,8-10H2
• InChIKey: DRVFVIZZGQGABS-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 56.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.31
LogP ≤ 5	3.09
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 [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone (CID 68513262) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone.

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

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(C2CNCCN2)C1.

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

The InChIKey is DRVFVIZZGQGABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3IN4O/c21-14-3-2-13(19(18(14)23)27-16-4-1-12(24)7-15(16)22)20(29)28-9-11(10-28)17-8-25-5-6-26-17/h1-4,7,11,17,25-27H,5-6,8-10H2.

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

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone has a molecular weight of 516.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone is sourced from PubChem (CID 68513262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).