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

C34H33FN8O4 — CID 91809325

IUPAC4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)n1)c1ccccc1
InChIInChI=1S/C34H33FN8O4/c35-26-10-6-23(7-11-26)22-38-31(46)25-8-12-27(13-9-25)39-33-41-32(42-34(43-33)40-28-14-16-29(44)17-15-28)37-19-21-47-20-18-36-30(45)24-4-2-1-3-5-24/h1-17,44H,18-22H2,(H,36,45)(H,38,46)(H3,37,39,40,41,42,43)
InChIKeyNCCKOJCYCBFHCV-UHFFFAOYSA-N
MW636.69 g/mol
LogP4.99
Rot. Bonds15

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

4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 91809325) has the molecular formula C34H33FN8O4 and a molecular weight of 636.69 g/mol. Its IUPAC name is 4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID91809325
Molecular FormulaC34H33FN8O4
Molecular Weight636.69 g/mol
Exact Mass636.26
IUPAC Name4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)n1)c1ccccc1
InChIInChI=1S/C34H33FN8O4/c35-26-10-6-23(7-11-26)22-38-31(46)25-8-12-27(13-9-25)39-33-41-32(42-34(43-33)40-28-14-16-29(44)17-15-28)37-19-21-47-20-18-36-30(45)24-4-2-1-3-5-24/h1-17,44H,18-22H2,(H,36,45)(H,38,46)(H3,37,39,40,41,42,43)
InChIKeyNCCKOJCYCBFHCV-UHFFFAOYSA-N
XLogP4.99
TPSA162.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.69
LogP ≤ 54.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide (CID 91809325) is 4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide is O=C(NCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is NCCKOJCYCBFHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O4/c35-26-10-6-23(7-11-26)22-38-31(46)25-8-12-27(13-9-25)39-33-41-32(42-34(43-33)40-28-14-16-29(44)17-15-28)37-19-21-47-20-18-36-30(45)24-4-2-1-3-5-24/h1-17,44H,18-22H2,(H,36,45)(H,38,46)(H3,37,39,40,41,42,43).
What are the key properties of 4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 636.69 g/mol, XLogP of 4.99, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 91809325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).