tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

C25H33F6N7O4 — CID 87338840

About tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 87338840) has the molecular formula C25H33F6N7O4 and a molecular weight of 609.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 87338840
• Molecular Formula: C25H33F6N7O4
• Molecular Weight: 609.57 g/mol
• Exact Mass: 609.25
• IUPAC Name: tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(Nc2nc(NCCN(CCCCCN)C(=O)C(F)(F)F)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H33F6N7O4/c1-23(2,3)42-18(39)16-7-9-17(10-8-16)34-21-35-20(36-22(37-21)41-15-24(26,27)28)33-12-14-38(13-6-4-5-11-32)19(40)25(29,30)31/h7-10H,4-6,11-15,32H2,1-3H3,(H2,33,34,35,36,37)
• InChIKey: AGUZNIGRNIORLQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 144.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.57
LogP ≤ 5	4.44
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 tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 87338840) is tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2nc(NCCN(CCCCCN)C(=O)C(F)(F)F)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is AGUZNIGRNIORLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F6N7O4/c1-23(2,3)42-18(39)16-7-9-17(10-8-16)34-21-35-20(36-22(37-21)41-15-24(26,27)28)33-12-14-38(13-6-4-5-11-32)19(40)25(29,30)31/h7-10H,4-6,11-15,32H2,1-3H3,(H2,33,34,35,36,37).

What are the key properties of tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 609.57 g/mol, XLogP of 4.44, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-[5-aminopentyl-(2,2,2-trifluoroacetyl)amino]ethylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 87338840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).