N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide

C27H25F3IN3O3 — CID 66647482

About N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide

N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide (PubChem CID 66647482) has the molecular formula C27H25F3IN3O3 and a molecular weight of 623.41 g/mol. Its IUPAC name is N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
• PubChem CID: 66647482
• Molecular Formula: C27H25F3IN3O3
• Molecular Weight: 623.41 g/mol
• Exact Mass: 623.09
• IUPAC Name: N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
• SMILES: CC(CNC(=O)c1ccccc1O)CC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C27H25F3IN3O3/c1-15(12-32-26(36)18-4-2-3-5-23(18)35)10-16-13-34(14-16)27(37)19-7-8-20(28)24(30)25(19)33-22-9-6-17(31)11-21(22)29/h2-9,11,15-16,33,35H,10,12-14H2,1H3,(H,32,36)
• InChIKey: VQJBKFYCXYQIPP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.41
LogP ≤ 5	5.69
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 N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?

The IUPAC name of N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide (CID 66647482) is N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?

The canonical SMILES for N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide is CC(CNC(=O)c1ccccc1O)CC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?

The InChIKey is VQJBKFYCXYQIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3IN3O3/c1-15(12-32-26(36)18-4-2-3-5-23(18)35)10-16-13-34(14-16)27(37)19-7-8-20(28)24(30)25(19)33-22-9-6-17(31)11-21(22)29/h2-9,11,15-16,33,35H,10,12-14H2,1H3,(H,32,36).

What are the key properties of N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide?

N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide has a molecular weight of 623.41 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 66647482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).