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

C23H22F3N5O4 — CID 67074750

IUPACmethyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESC=CCOc1ccc(CNc2nc(Nc3ccc(C(=O)OC)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C23H22F3N5O4/c1-3-12-34-18-10-4-15(5-11-18)13-27-20-29-21(31-22(30-20)35-14-23(24,25)26)28-17-8-6-16(7-9-17)19(32)33-2/h3-11H,1,12-14H2,2H3,(H2,27,28,29,30,31)
InChIKeyPDRXHEQQECNVDV-UHFFFAOYSA-N
MW489.45 g/mol
LogP4.52
Rot. Bonds11

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

methyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 67074750) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID67074750
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Namemethyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESC=CCOc1ccc(CNc2nc(Nc3ccc(C(=O)OC)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C23H22F3N5O4/c1-3-12-34-18-10-4-15(5-11-18)13-27-20-29-21(31-22(30-20)35-14-23(24,25)26)28-17-8-6-16(7-9-17)19(32)33-2/h3-11H,1,12-14H2,2H3,(H2,27,28,29,30,31)
InChIKeyPDRXHEQQECNVDV-UHFFFAOYSA-N
XLogP4.52
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 67074750) is methyl 4-[[4-[(4-prop-2-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-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is C=CCOc1ccc(CNc2nc(Nc3ccc(C(=O)OC)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is PDRXHEQQECNVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-3-12-34-18-10-4-15(5-11-18)13-27-20-29-21(31-22(30-20)35-14-23(24,25)26)28-17-8-6-16(7-9-17)19(32)33-2/h3-11H,1,12-14H2,2H3,(H2,27,28,29,30,31).
What are the key properties of methyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
methyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 489.45 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 67074750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).