4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide

C37H37F2N7O5 — CID 152997766

About 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide

4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 152997766) has the molecular formula C37H37F2N7O5 and a molecular weight of 697.74 g/mol. Its IUPAC name is 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
• PubChem CID: 152997766
• Molecular Formula: C37H37F2N7O5
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.28
• IUPAC Name: 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
• SMILES: O=C(CCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nc(Nc2ccc(O)c(F)c2)n1)c1ccccc1
• InChI: InChI=1S/C37H37F2N7O5/c38-28-12-8-25(9-13-28)24-41-34(49)27-10-14-29(15-11-27)42-36-44-35(45-37(46-36)43-30-16-17-33(48)31(39)23-30)40-18-20-51-22-21-50-19-4-7-32(47)26-5-2-1-3-6-26/h1-3,5-6,8-17,23,48H,4,7,18-22,24H2,(H,41,49)(H3,40,42,43,44,45,46)
• InChIKey: UXOGDHGNUDMWPV-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 159.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?

The IUPAC name of 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide (CID 152997766) is 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide.

What is the SMILES notation for 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?

The canonical SMILES for 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide is O=C(CCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nc(Nc2ccc(O)c(F)c2)n1)c1ccccc1.

What is the InChIKey of 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?

The InChIKey is UXOGDHGNUDMWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N7O5/c38-28-12-8-25(9-13-28)24-41-34(49)27-10-14-29(15-11-27)42-36-44-35(45-37(46-36)43-30-16-17-33(48)31(39)23-30)40-18-20-51-22-21-50-19-4-7-32(47)26-5-2-1-3-6-26/h1-3,5-6,8-17,23,48H,4,7,18-22,24H2,(H,41,49)(H3,40,42,43,44,45,46).

What are the key properties of 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?

4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 697.74 g/mol, XLogP of 6.38, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 152997766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).