3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium

C27H32ClF3N7O2+ — CID 77107452

About 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium

3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium (PubChem CID 77107452) has the molecular formula C27H32ClF3N7O2+ and a molecular weight of 579.05 g/mol. Its IUPAC name is 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium
• PubChem CID: 77107452
• Molecular Formula: C27H32ClF3N7O2+
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H31ClF3N7O2/c1-38(2,3)16-4-15-32-22(39)18-5-11-21(12-6-18)33-23-34-24(36-25(35-23)40-17-27(29,30)31)37-26(13-14-26)19-7-9-20(28)10-8-19/h5-12H,4,13-17H2,1-3H3,(H2-,32,33,34,35,36,37,39)/p+1
• InChIKey: NAQDLOYNQFBXGO-UHFFFAOYSA-O
• XLogP: 5.14
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium (CID 77107452) is 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium.

What is the SMILES notation for 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium?

The canonical SMILES for 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium is C[N+](C)(C)CCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium?

The InChIKey is NAQDLOYNQFBXGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31ClF3N7O2/c1-38(2,3)16-4-15-32-22(39)18-5-11-21(12-6-18)33-23-34-24(36-25(35-23)40-17-27(29,30)31)37-26(13-14-26)19-7-9-20(28)10-8-19/h5-12H,4,13-17H2,1-3H3,(H2-,32,33,34,35,36,37,39)/p+1.

What are the key properties of 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium?

3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium has a molecular weight of 579.05 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 77107452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).