methyl 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-oxoacetate

C27H30F3N7O6 — CID 90333527

About methyl 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-oxoacetate

methyl 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-oxoacetate (PubChem CID 90333527) has the molecular formula C27H30F3N7O6 and a molecular weight of 605.57 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]benzoyl]amino]-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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetate
• PubChem CID: 90333527
• Molecular Formula: C27H30F3N7O6
• Molecular Weight: 605.57 g/mol
• Exact Mass: 605.22
• IUPAC Name: methyl 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-oxoacetate
• SMILES: COC(=O)C(=O)NCC(C)(C)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H30F3N7O6/c1-26(2,14-33-21(40)22(41)42-3)13-32-20(39)17-6-8-18(9-7-17)34-24-35-23(31-12-16-4-10-19(38)11-5-16)36-25(37-24)43-15-27(28,29)30/h4-11,38H,12-15H2,1-3H3,(H,32,39)(H,33,40)(H2,31,34,35,36,37)
• InChIKey: DUVYTONHBZYHSH-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 176.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	2.92
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]benzoyl]amino]-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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetate (CID 90333527) is methyl 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-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]benzoyl]amino]-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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetate is COC(=O)C(=O)NCC(C)(C)CNC(=O)c1ccc(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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetate?

The InChIKey is DUVYTONHBZYHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O6/c1-26(2,14-33-21(40)22(41)42-3)13-32-20(39)17-6-8-18(9-7-17)34-24-35-23(31-12-16-4-10-19(38)11-5-16)36-25(37-24)43-15-27(28,29)30/h4-11,38H,12-15H2,1-3H3,(H,32,39)(H,33,40)(H2,31,34,35,36,37).

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]benzoyl]amino]-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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetate has a molecular weight of 605.57 g/mol, XLogP of 2.92, 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]benzoyl]amino]-2,2-dimethylpropyl]amino]-2-oxoacetate is sourced from PubChem (CID 90333527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).