[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid

C25H28F3N7O5 — CID 90333873

About [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid

[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid (PubChem CID 90333873) has the molecular formula C25H28F3N7O5 and a molecular weight of 563.54 g/mol. Its IUPAC name is [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid
• PubChem CID: 90333873
• Molecular Formula: C25H28F3N7O5
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.21
• IUPAC Name: [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid
• SMILES: CC(C)(CNC(=O)O)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H28F3N7O5/c1-24(2,13-31-23(38)39)12-30-19(37)16-5-7-17(8-6-16)32-21-33-20(29-11-15-3-9-18(36)10-4-15)34-22(35-21)40-14-25(26,27)28/h3-10,31,36H,11-14H2,1-2H3,(H,30,37)(H,38,39)(H2,29,32,33,34,35)
• InChIKey: MIWYUOYMJQJCOM-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 170.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

The IUPAC name of [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid (CID 90333873) is [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid.

What is the SMILES notation for [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

The canonical SMILES for [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid is CC(C)(CNC(=O)O)CNC(=O)c1ccc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

The InChIKey is MIWYUOYMJQJCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5/c1-24(2,13-31-23(38)39)12-30-19(37)16-5-7-17(8-6-16)32-21-33-20(29-11-15-3-9-18(36)10-4-15)34-22(35-21)40-14-25(26,27)28/h3-10,31,36H,11-14H2,1-2H3,(H,30,37)(H,38,39)(H2,29,32,33,34,35).

What are the key properties of [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

[3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 563.54 g/mol, XLogP of 3.90, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 90333873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).