acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane

C25H34F3N3O6 — CID 143173037

About acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane

acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane (PubChem CID 143173037) has the molecular formula C25H34F3N3O6 and a molecular weight of 529.56 g/mol. Its IUPAC name is acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane.

Molecular Properties

• Compound Name: acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane
• PubChem CID: 143173037
• Molecular Formula: C25H34F3N3O6
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.24
• IUPAC Name: acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane
• SMILES: CC.CC=O.COCCN(C=O)Cc1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F
• InChI: InChI=1S/C21H24F3N3O5.C2H4O.C2H6/c1-13-3-4-17(16(22)9-13)25-20-15(21(30)26-32-8-6-28)10-14(18(23)19(20)24)11-27(12-29)5-7-31-2;1-2-3;1-2/h3-4,9-10,12,25,28H,5-8,11H2,1-2H3,(H,26,30);2H,1H3;1-2H3
• InChIKey: HGLJGJTVRHYSJS-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane?

The IUPAC name of acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane (CID 143173037) is acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane.

What is the SMILES notation for acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane?

The canonical SMILES for acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane is CC.CC=O.COCCN(C=O)Cc1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F.

What is the InChIKey of acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane?

The InChIKey is HGLJGJTVRHYSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5.C2H4O.C2H6/c1-13-3-4-17(16(22)9-13)25-20-15(21(30)26-32-8-6-28)10-14(18(23)19(20)24)11-27(12-29)5-7-31-2;1-2-3;1-2/h3-4,9-10,12,25,28H,5-8,11H2,1-2H3,(H,26,30);2H,1H3;1-2H3.

What are the key properties of acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane?

acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane has a molecular weight of 529.56 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[formyl(2-methoxyethyl)amino]methyl]-N-(2-hydroxyethoxy)benzamide;ethane is sourced from PubChem (CID 143173037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).