methyl 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-oxoacetate

C26H30F3N7O5 — CID 90333766

About methyl 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-oxoacetate

methyl 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-oxoacetate (PubChem CID 90333766) has the molecular formula C26H30F3N7O5 and a molecular weight of 577.56 g/mol. Its IUPAC name is methyl 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-oxoacetate.

Molecular Properties

• Compound Name: methyl 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-oxoacetate
• PubChem CID: 90333766
• Molecular Formula: C26H30F3N7O5
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.23
• IUPAC Name: methyl 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-oxoacetate
• SMILES: COC(=O)C(=O)NCC(C)(C)CNc1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C26H30F3N7O5/c1-25(2,14-32-20(38)21(39)40-3)13-31-17-6-8-18(9-7-17)33-23-34-22(30-12-16-4-10-19(37)11-5-16)35-24(36-23)41-15-26(27,28)29/h4-11,31,37H,12-15H2,1-3H3,(H,32,38)(H2,30,33,34,35,36)
• InChIKey: FMVBRPFHXAJDGB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 159.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 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-oxoacetate?

The IUPAC name of methyl 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-oxoacetate (CID 90333766) is methyl 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-oxoacetate.

What is the SMILES notation for methyl 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-oxoacetate?

The canonical SMILES for methyl 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-oxoacetate is COC(=O)C(=O)NCC(C)(C)CNc1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of methyl 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-oxoacetate?

The InChIKey is FMVBRPFHXAJDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O5/c1-25(2,14-32-20(38)21(39)40-3)13-31-17-6-8-18(9-7-17)33-23-34-22(30-12-16-4-10-19(37)11-5-16)35-24(36-23)41-15-26(27,28)29/h4-11,31,37H,12-15H2,1-3H3,(H,32,38)(H2,30,33,34,35,36).

What are the key properties of methyl 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-oxoacetate?

methyl 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-oxoacetate has a molecular weight of 577.56 g/mol, XLogP of 3.60, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-oxoacetate is sourced from PubChem (CID 90333766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).