3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide

C24H22F4IN3O2 — CID 143702227

About 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide

3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide (PubChem CID 143702227) has the molecular formula C24H22F4IN3O2 and a molecular weight of 587.36 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide
• PubChem CID: 143702227
• Molecular Formula: C24H22F4IN3O2
• Molecular Weight: 587.36 g/mol
• Exact Mass: 587.07
• IUPAC Name: 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide
• SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N(CCO)CCCNc1cccc(F)c1
• InChI: InChI=1S/C24H22F4IN3O2/c25-15-3-1-4-17(13-15)30-9-2-10-32(11-12-33)24(34)18-6-7-19(26)22(28)23(18)31-21-8-5-16(29)14-20(21)27/h1,3-8,13-14,30-31,33H,2,9-12H2
• InChIKey: YYMOCMRIMWSNAJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.36
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide?

The IUPAC name of 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide (CID 143702227) is 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide.

What is the SMILES notation for 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide?

The canonical SMILES for 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N(CCO)CCCNc1cccc(F)c1.

What is the InChIKey of 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide?

The InChIKey is YYMOCMRIMWSNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4IN3O2/c25-15-3-1-4-17(13-15)30-9-2-10-32(11-12-33)24(34)18-6-7-19(26)22(28)23(18)31-21-8-5-16(29)14-20(21)27/h1,3-8,13-14,30-31,33H,2,9-12H2.

What are the key properties of 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide?

3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide has a molecular weight of 587.36 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 143702227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).