4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

C30H37F3N6O6 — CID 67074240

About 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 67074240) has the molecular formula C30H37F3N6O6 and a molecular weight of 634.66 g/mol. Its IUPAC name is 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 67074240
• Molecular Formula: C30H37F3N6O6
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.27
• IUPAC Name: 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: CC(C)(C)OC(=O)NCCCCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C30H37F3N6O6/c1-29(2,3)45-28(42)34-16-6-4-5-7-17-43-23-14-8-20(9-15-23)18-35-25-37-26(39-27(38-25)44-19-30(31,32)33)36-22-12-10-21(11-13-22)24(40)41/h8-15H,4-7,16-19H2,1-3H3,(H,34,42)(H,40,41)(H2,35,36,37,38,39)
• InChIKey: JFNXTDRBODQJHJ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 156.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
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 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 67074240) is 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is CC(C)(C)OC(=O)NCCCCCCOc1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is JFNXTDRBODQJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O6/c1-29(2,3)45-28(42)34-16-6-4-5-7-17-43-23-14-8-20(9-15-23)18-35-25-37-26(39-27(38-25)44-19-30(31,32)33)36-22-12-10-21(11-13-22)24(40)41/h8-15H,4-7,16-19H2,1-3H3,(H,34,42)(H,40,41)(H2,35,36,37,38,39).

What are the key properties of 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?

4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 634.66 g/mol, XLogP of 6.33, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 67074240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).