ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

C31H40F3N7O6 — CID 67074132

About ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 67074132) has the molecular formula C31H40F3N7O6 and a molecular weight of 663.70 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 67074132
• Molecular Formula: C31H40F3N7O6
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.30
• IUPAC Name: ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCNCCNC(=O)OC(C)(C)C)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C31H40F3N7O6/c1-5-44-25(42)22-9-11-23(12-10-22)38-27-39-26(40-28(41-27)46-20-31(32,33)34)37-19-21-7-13-24(14-8-21)45-18-6-15-35-16-17-36-29(43)47-30(2,3)4/h7-14,35H,5-6,15-20H2,1-4H3,(H,36,43)(H2,37,38,39,40,41)
• InChIKey: JKKCPURTIRFFHP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 157.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 67074132) is ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]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-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

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

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

The InChIKey is JKKCPURTIRFFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O6/c1-5-44-25(42)22-9-11-23(12-10-22)38-27-39-26(40-28(41-27)46-20-31(32,33)34)37-19-21-7-13-24(14-8-21)45-18-6-15-35-16-17-36-29(43)47-30(2,3)4/h7-14,35H,5-6,15-20H2,1-4H3,(H,36,43)(H2,37,38,39,40,41).

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

ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 663.70 g/mol, XLogP of 5.23, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 67074132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).