3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide

C25H30F3N3O5Si — CID 86612403

About 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide

3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide (PubChem CID 86612403) has the molecular formula C25H30F3N3O5Si and a molecular weight of 537.61 g/mol. Its IUPAC name is 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide
• PubChem CID: 86612403
• Molecular Formula: C25H30F3N3O5Si
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.19
• IUPAC Name: 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide
• SMILES: CC(C)(O)CO/N=C\c1cc(C(=O)NOCCO)c(Nc2ccc(C#C[Si](C)(C)C)cc2F)c(F)c1F
• InChI: InChI=1S/C25H30F3N3O5Si/c1-25(2,34)15-36-29-14-17-13-18(24(33)31-35-10-9-32)23(22(28)21(17)27)30-20-7-6-16(12-19(20)26)8-11-37(3,4)5/h6-7,12-14,30,32,34H,9-10,15H2,1-5H3,(H,31,33)/b29-14-
• InChIKey: ZIRKDTAOYQPIIP-NUJZUDFISA-N
• XLogP: 3.85
• TPSA: 112.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide?

The IUPAC name of 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide (CID 86612403) is 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide.

What is the SMILES notation for 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide?

The canonical SMILES for 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide is CC(C)(O)CO/N=C\c1cc(C(=O)NOCCO)c(Nc2ccc(C#C[Si](C)(C)C)cc2F)c(F)c1F.

What is the InChIKey of 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide?

The InChIKey is ZIRKDTAOYQPIIP-NUJZUDFISA-N. The full InChI is InChI=1S/C25H30F3N3O5Si/c1-25(2,34)15-36-29-14-17-13-18(24(33)31-35-10-9-32)23(22(28)21(17)27)30-20-7-6-16(12-19(20)26)8-11-37(3,4)5/h6-7,12-14,30,32,34H,9-10,15H2,1-5H3,(H,31,33)/b29-14-.

What are the key properties of 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide?

3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide has a molecular weight of 537.61 g/mol, XLogP of 3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethynyl)anilino]-N-(2-hydroxyethoxy)-5-[(Z)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide is sourced from PubChem (CID 86612403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).