2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol

C23H25FIN7O2 — CID 135470855

About 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol

2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol (PubChem CID 135470855) has the molecular formula C23H25FIN7O2 and a molecular weight of 577.40 g/mol. Its IUPAC name is 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol.

Molecular Properties

• Compound Name: 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol
• PubChem CID: 135470855
• Molecular Formula: C23H25FIN7O2
• Molecular Weight: 577.40 g/mol
• Exact Mass: 577.11
• IUPAC Name: 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol
• SMILES: CCOc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc(I)c1O
• InChI: InChI=1S/C23H25FIN7O2/c1-2-34-19-13-15(12-18(25)20(19)33)14-26-31-22-28-21(27-17-8-6-16(24)7-9-17)29-23(30-22)32-10-4-3-5-11-32/h6-9,12-14,33H,2-5,10-11H2,1H3,(H2,27,28,29,30,31)/b26-14+
• InChIKey: XUVGHCPXHNVOHZ-VULFUBBASA-N
• XLogP: 4.90
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.40
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol?

The IUPAC name of 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol (CID 135470855) is 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol.

What is the SMILES notation for 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol?

The canonical SMILES for 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol is CCOc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc(I)c1O.

What is the InChIKey of 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol?

The InChIKey is XUVGHCPXHNVOHZ-VULFUBBASA-N. The full InChI is InChI=1S/C23H25FIN7O2/c1-2-34-19-13-15(12-18(25)20(19)33)14-26-31-22-28-21(27-17-8-6-16(24)7-9-17)29-23(30-22)32-10-4-3-5-11-32/h6-9,12-14,33H,2-5,10-11H2,1H3,(H2,27,28,29,30,31)/b26-14+.

What are the key properties of 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol?

2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol has a molecular weight of 577.40 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-4-[(E)-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-iodophenol is sourced from PubChem (CID 135470855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).