2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid

C25H28F3N7O5 — CID 90333831

IUPAC2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid
SMILESCC(C)(CNC(=O)C(=O)O)CNc1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C25H28F3N7O5/c1-24(2,13-31-19(37)20(38)39)12-30-16-5-7-17(8-6-16)32-22-33-21(29-11-15-3-9-18(36)10-4-15)34-23(35-22)40-14-25(26,27)28/h3-10,30,36H,11-14H2,1-2H3,(H,31,37)(H,38,39)(H2,29,32,33,34,35)
InChIKeyRWUMLHAEKBOODR-UHFFFAOYSA-N
MW563.54 g/mol
LogP3.51
Rot. Bonds12

About 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid

2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid (PubChem CID 90333831) has the molecular formula C25H28F3N7O5 and a molecular weight of 563.54 g/mol. Its IUPAC name is 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid
PubChem CID90333831
Molecular FormulaC25H28F3N7O5
Molecular Weight563.54 g/mol
Exact Mass563.21
IUPAC Name2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid
SMILESCC(C)(CNC(=O)C(=O)O)CNc1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C25H28F3N7O5/c1-24(2,13-31-19(37)20(38)39)12-30-16-5-7-17(8-6-16)32-22-33-21(29-11-15-3-9-18(36)10-4-15)34-23(35-22)40-14-25(26,27)28/h3-10,30,36H,11-14H2,1-2H3,(H,31,37)(H,38,39)(H2,29,32,33,34,35)
InChIKeyRWUMLHAEKBOODR-UHFFFAOYSA-N
XLogP3.51
TPSA170.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 53.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid (CID 90333831) is 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid is CC(C)(CNC(=O)C(=O)O)CNc1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid?
The InChIKey is RWUMLHAEKBOODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5/c1-24(2,13-31-19(37)20(38)39)12-30-16-5-7-17(8-6-16)32-22-33-21(29-11-15-3-9-18(36)10-4-15)34-23(35-22)40-14-25(26,27)28/h3-10,30,36H,11-14H2,1-2H3,(H,31,37)(H,38,39)(H2,29,32,33,34,35).
What are the key properties of 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid?
2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid has a molecular weight of 563.54 g/mol, XLogP of 3.51, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 90333831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).