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

C26H28F3N7O6 — CID 90333832

IUPAC2-[[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid
SMILESCC(C)(CNC(=O)C(=O)O)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C26H28F3N7O6/c1-25(2,13-32-20(39)21(40)41)12-31-19(38)16-5-7-17(8-6-16)33-23-34-22(30-11-15-3-9-18(37)10-4-15)35-24(36-23)42-14-26(27,28)29/h3-10,37H,11-14H2,1-2H3,(H,31,38)(H,32,39)(H,40,41)(H2,30,33,34,35,36)
InChIKeyFZBRSZDDKMDIEC-UHFFFAOYSA-N
MW591.55 g/mol
LogP2.83
Rot. Bonds12

About 2-[[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid (PubChem CID 90333832) has the molecular formula C26H28F3N7O6 and a molecular weight of 591.55 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]benzoyl]amino]-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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid
PubChem CID90333832
Molecular FormulaC26H28F3N7O6
Molecular Weight591.55 g/mol
Exact Mass591.21
IUPAC Name2-[[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid
SMILESCC(C)(CNC(=O)C(=O)O)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C26H28F3N7O6/c1-25(2,13-32-20(39)21(40)41)12-31-19(38)16-5-7-17(8-6-16)33-23-34-22(30-11-15-3-9-18(37)10-4-15)35-24(36-23)42-14-26(27,28)29/h3-10,37H,11-14H2,1-2H3,(H,31,38)(H,32,39)(H,40,41)(H2,30,33,34,35,36)
InChIKeyFZBRSZDDKMDIEC-UHFFFAOYSA-N
XLogP2.83
TPSA187.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 52.83
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]benzoyl]amino]-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]benzoyl]amino]-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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid (CID 90333832) is 2-[[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-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]benzoyl]amino]-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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid is CC(C)(CNC(=O)C(=O)O)CNC(=O)c1ccc(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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid?
The InChIKey is FZBRSZDDKMDIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O6/c1-25(2,13-32-20(39)21(40)41)12-31-19(38)16-5-7-17(8-6-16)33-23-34-22(30-11-15-3-9-18(37)10-4-15)35-24(36-23)42-14-26(27,28)29/h3-10,37H,11-14H2,1-2H3,(H,31,38)(H,32,39)(H,40,41)(H2,30,33,34,35,36).
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]benzoyl]amino]-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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid has a molecular weight of 591.55 g/mol, XLogP of 2.83, 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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 90333832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).