4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide

C36H36F2N8O5 — CID 51037389

IUPAC4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide
SMILESO=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2)n1)c1ccccc1
InChIInChI=1S/C36H36F2N8O5/c37-27-20-24(21-28(38)22-27)23-41-33(49)26-6-8-29(9-7-26)42-35-44-34(45-36(46-35)43-30-10-12-31(47)13-11-30)40-15-17-51-19-18-50-16-14-39-32(48)25-4-2-1-3-5-25/h1-13,20-22,47H,14-19,23H2,(H,39,48)(H,41,49)(H3,40,42,43,44,45,46)
InChIKeyAOUBAWARGOELQF-UHFFFAOYSA-N
MW698.73 g/mol
LogP5.15
Rot. Bonds18

About 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide

4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide (PubChem CID 51037389) has the molecular formula C36H36F2N8O5 and a molecular weight of 698.73 g/mol. Its IUPAC name is 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide
PubChem CID51037389
Molecular FormulaC36H36F2N8O5
Molecular Weight698.73 g/mol
Exact Mass698.28
IUPAC Name4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide
SMILESO=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2)n1)c1ccccc1
InChIInChI=1S/C36H36F2N8O5/c37-27-20-24(21-28(38)22-27)23-41-33(49)26-6-8-29(9-7-26)42-35-44-34(45-36(46-35)43-30-10-12-31(47)13-11-30)40-15-17-51-19-18-50-16-14-39-32(48)25-4-2-1-3-5-25/h1-13,20-22,47H,14-19,23H2,(H,39,48)(H,41,49)(H3,40,42,43,44,45,46)
InChIKeyAOUBAWARGOELQF-UHFFFAOYSA-N
XLogP5.15
TPSA171.65 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 55.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide?
The IUPAC name of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide (CID 51037389) is 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide is O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide?
The InChIKey is AOUBAWARGOELQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N8O5/c37-27-20-24(21-28(38)22-27)23-41-33(49)26-6-8-29(9-7-26)42-35-44-34(45-36(46-35)43-30-10-12-31(47)13-11-30)40-15-17-51-19-18-50-16-14-39-32(48)25-4-2-1-3-5-25/h1-13,20-22,47H,14-19,23H2,(H,39,48)(H,41,49)(H3,40,42,43,44,45,46).
What are the key properties of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide?
4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide has a molecular weight of 698.73 g/mol, XLogP of 5.15, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(3,5-difluorophenyl)methyl]benzamide is sourced from PubChem (CID 51037389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).