methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

C24H24F3N5O4 — CID 67073984

IUPACmethyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESC=CCCOc1ccc(CNc2nc(Nc3ccc(C(=O)OC)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C24H24F3N5O4/c1-3-4-13-35-19-11-5-16(6-12-19)14-28-21-30-22(32-23(31-21)36-15-24(25,26)27)29-18-9-7-17(8-10-18)20(33)34-2/h3,5-12H,1,4,13-15H2,2H3,(H2,28,29,30,31,32)
InChIKeyVOJYISWFJMLTEY-UHFFFAOYSA-N
MW503.48 g/mol
LogP4.91
Rot. Bonds12

About methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 67073984) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID67073984
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Namemethyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESC=CCCOc1ccc(CNc2nc(Nc3ccc(C(=O)OC)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C24H24F3N5O4/c1-3-4-13-35-19-11-5-16(6-12-19)14-28-21-30-22(32-23(31-21)36-15-24(25,26)27)29-18-9-7-17(8-10-18)20(33)34-2/h3,5-12H,1,4,13-15H2,2H3,(H2,28,29,30,31,32)
InChIKeyVOJYISWFJMLTEY-UHFFFAOYSA-N
XLogP4.91
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 67073984) is methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is C=CCCOc1ccc(CNc2nc(Nc3ccc(C(=O)OC)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is VOJYISWFJMLTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-3-4-13-35-19-11-5-16(6-12-19)14-28-21-30-22(32-23(31-21)36-15-24(25,26)27)29-18-9-7-17(8-10-18)20(33)34-2/h3,5-12H,1,4,13-15H2,2H3,(H2,28,29,30,31,32).
What are the key properties of methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 503.48 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-but-3-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 67073984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).