3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide

C20H22F3IN4O5 — CID 87260239

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide (PubChem CID 87260239) has the molecular formula C20H22F3IN4O5 and a molecular weight of 582.32 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide
• PubChem CID: 87260239
• Molecular Formula: C20H22F3IN4O5
• Molecular Weight: 582.32 g/mol
• Exact Mass: 582.06
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide
• SMILES: CNC(=O)CCN(O)Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
• InChI: InChI=1S/C20H22F3IN4O5/c1-25-16(30)4-5-28(32)10-11-8-13(20(31)27-33-7-6-29)19(18(23)17(11)22)26-15-3-2-12(24)9-14(15)21/h2-3,8-9,26,29,32H,4-7,10H2,1H3,(H,25,30)(H,27,31)
• InChIKey: GHLLBWTZCCHXFO-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 123.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.32
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide (CID 87260239) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide.

What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide?

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide is CNC(=O)CCN(O)Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide?

The InChIKey is GHLLBWTZCCHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3IN4O5/c1-25-16(30)4-5-28(32)10-11-8-13(20(31)27-33-7-6-29)19(18(23)17(11)22)26-15-3-2-12(24)9-14(15)21/h2-3,8-9,26,29,32H,4-7,10H2,1H3,(H,25,30)(H,27,31).

What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide?

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide has a molecular weight of 582.32 g/mol, XLogP of 2.43, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide is sourced from PubChem (CID 87260239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).