[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone

C29H28F3IN2O2 — CID 58222233

About [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone (PubChem CID 58222233) has the molecular formula C29H28F3IN2O2 and a molecular weight of 620.45 g/mol. Its IUPAC name is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone
• PubChem CID: 58222233
• Molecular Formula: C29H28F3IN2O2
• Molecular Weight: 620.45 g/mol
• Exact Mass: 620.11
• IUPAC Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)(CNCCC2CCc3ccccc32)C1
• InChI: InChI=1S/C29H28F3IN2O2/c30-25-10-9-23(24(27(25)32)13-20-7-8-21(33)14-26(20)31)28(36)35-16-29(37,17-35)15-34-12-11-19-6-5-18-3-1-2-4-22(18)19/h1-4,7-10,14,19,34,37H,5-6,11-13,15-17H2
• InChIKey: XGEMEQYUGKLGGS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.45
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone (CID 58222233) is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Cc1ccc(I)cc1F)N1CC(O)(CNCCC2CCc3ccccc32)C1.

What is the InChIKey of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone?

The InChIKey is XGEMEQYUGKLGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3IN2O2/c30-25-10-9-23(24(27(25)32)13-20-7-8-21(33)14-26(20)31)28(36)35-16-29(37,17-35)15-34-12-11-19-6-5-18-3-1-2-4-22(18)19/h1-4,7-10,14,19,34,37H,5-6,11-13,15-17H2.

What are the key properties of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone?

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone has a molecular weight of 620.45 g/mol, XLogP of 5.20, 8 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-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]-3-hydroxyazetidin-1-yl]methanone is sourced from PubChem (CID 58222233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).