methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

C28H41F3N6O5 — CID 67074103

About methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 67074103) has the molecular formula C28H41F3N6O5 and a molecular weight of 598.67 g/mol. Its IUPAC name is methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 67074103
• Molecular Formula: C28H41F3N6O5
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.31
• IUPAC Name: methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: COC(=O)c1ccc(Nc2nc(NCCCCCCCCCCNC(=O)OC(C)(C)C)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C28H41F3N6O5/c1-27(2,3)42-26(39)33-18-12-10-8-6-5-7-9-11-17-32-23-35-24(37-25(36-23)41-19-28(29,30)31)34-21-15-13-20(14-16-21)22(38)40-4/h13-16H,5-12,17-19H2,1-4H3,(H,33,39)(H2,32,34,35,36,37)
• InChIKey: QERSGUGOEJQYTE-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 136.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 67074103) is methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(NCCCCCCCCCCNC(=O)OC(C)(C)C)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is QERSGUGOEJQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F3N6O5/c1-27(2,3)42-26(39)33-18-12-10-8-6-5-7-9-11-17-32-23-35-24(37-25(36-23)41-19-28(29,30)31)34-21-15-13-20(14-16-21)22(38)40-4/h13-16H,5-12,17-19H2,1-4H3,(H,33,39)(H2,32,34,35,36,37).

What are the key properties of methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 598.67 g/mol, XLogP of 6.40, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 67074103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).