ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

C33H42F3N5O6 — CID 58223027

About ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58223027) has the molecular formula C33H42F3N5O6 and a molecular weight of 661.72 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 58223027
• Molecular Formula: C33H42F3N5O6
• Molecular Weight: 661.72 g/mol
• Exact Mass: 661.31
• IUPAC Name: ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCCCCCC(=O)OC(C)(C)C)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C33H42F3N5O6/c1-5-44-28(43)24-14-16-25(17-15-24)38-30-39-29(40-31(41-30)46-22-33(34,35)36)37-21-23-12-18-26(19-13-23)45-20-10-8-6-7-9-11-27(42)47-32(2,3)4/h12-19H,5-11,20-22H2,1-4H3,(H2,37,38,39,40,41)
• InChIKey: MHYBXDKNHVJPIR-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.72
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 58223027) is ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCCCCCC(=O)OC(C)(C)C)cc3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is MHYBXDKNHVJPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N5O6/c1-5-44-28(43)24-14-16-25(17-15-24)38-30-39-29(40-31(41-30)46-22-33(34,35)36)37-21-23-12-18-26(19-13-23)45-20-10-8-6-7-9-11-27(42)47-32(2,3)4/h12-19H,5-11,20-22H2,1-4H3,(H2,37,38,39,40,41).

What are the key properties of ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 661.72 g/mol, XLogP of 7.41, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58223027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).