[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone

C29H29F3IN3O3 — CID 59469073

About [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone (PubChem CID 59469073) has the molecular formula C29H29F3IN3O3 and a molecular weight of 651.47 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone
• PubChem CID: 59469073
• Molecular Formula: C29H29F3IN3O3
• Molecular Weight: 651.47 g/mol
• Exact Mass: 651.12
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CNC2CCCC2OCc2ccccc2)C1
• InChI: InChI=1S/C29H29F3IN3O3/c30-21-11-10-20(27(26(21)32)35-23-12-9-19(33)13-22(23)31)28(37)36-16-29(38,17-36)15-34-24-7-4-8-25(24)39-14-18-5-2-1-3-6-18/h1-3,5-6,9-13,24-25,34-35,38H,4,7-8,14-17H2
• InChIKey: YDJSWHBROXDFJK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.47
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
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-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone (CID 59469073) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone.

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

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CNC2CCCC2OCc2ccccc2)C1.

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

The InChIKey is YDJSWHBROXDFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3IN3O3/c30-21-11-10-20(27(26(21)32)35-23-12-9-19(33)13-22(23)31)28(37)36-16-29(38,17-36)15-34-24-7-4-8-25(24)39-14-18-5-2-1-3-6-18/h1-3,5-6,9-13,24-25,34-35,38H,4,7-8,14-17H2.

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

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone has a molecular weight of 651.47 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[(2-phenylmethoxycyclopentyl)amino]methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 59469073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).