tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

C33H42F3N5O6 — CID 58223055

About tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58223055) has the molecular formula C33H42F3N5O6 and a molecular weight of 661.72 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 58223055
• Molecular Formula: C33H42F3N5O6
• Molecular Weight: 661.72 g/mol
• Exact Mass: 661.31
• IUPAC Name: tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)CCCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)OC(C)(C)C)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C33H42F3N5O6/c1-31(2,3)46-26(42)10-8-7-9-19-44-25-17-11-22(12-18-25)20-37-28-39-29(41-30(40-28)45-21-33(34,35)36)38-24-15-13-23(14-16-24)27(43)47-32(4,5)6/h11-18H,7-10,19-21H2,1-6H3,(H2,37,38,39,40,41)
• InChIKey: YXMPXMAUXSXURV-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.72
LogP ≤ 5	7.40
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 tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 58223055) is tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

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

The canonical SMILES for tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is CC(C)(C)OC(=O)CCCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)OC(C)(C)C)cc3)nc(OCC(F)(F)F)n2)cc1.

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

The InChIKey is YXMPXMAUXSXURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N5O6/c1-31(2,3)46-26(42)10-8-7-9-19-44-25-17-11-22(12-18-25)20-37-28-39-29(41-30(40-28)45-21-33(34,35)36)38-24-15-13-23(14-16-24)27(43)47-32(4,5)6/h11-18H,7-10,19-21H2,1-6H3,(H2,37,38,39,40,41).

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

tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]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 7.40, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58223055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).