N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide

C31H29ClF4N8O5 — CID 123727260

About N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide

N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide (PubChem CID 123727260) has the molecular formula C31H29ClF4N8O5 and a molecular weight of 705.07 g/mol. Its IUPAC name is N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide
• PubChem CID: 123727260
• Molecular Formula: C31H29ClF4N8O5
• Molecular Weight: 705.07 g/mol
• Exact Mass: 704.19
• IUPAC Name: N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide
• SMILES: CC(C)(CNC(=O)C(=O)Nc1ccc(O)cc1)CNC(=O)c1ccc(Nc2nc(NCc3ccc(Cl)cc3)nc(OC(F)(F)F)n2)cc1F
• InChI: InChI=1S/C31H29ClF4N8O5/c1-30(2,16-39-25(47)26(48)40-19-7-10-21(45)11-8-19)15-38-24(46)22-12-9-20(13-23(22)33)41-28-42-27(43-29(44-28)49-31(34,35)36)37-14-17-3-5-18(32)6-4-17/h3-13,45H,14-16H2,1-2H3,(H,38,46)(H,39,47)(H,40,48)(H2,37,41,42,43,44)
• InChIKey: QUUYRARRHNGRBW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 179.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.07
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide?

The IUPAC name of N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide (CID 123727260) is N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide.

What is the SMILES notation for N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide?

The canonical SMILES for N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide is CC(C)(CNC(=O)C(=O)Nc1ccc(O)cc1)CNC(=O)c1ccc(Nc2nc(NCc3ccc(Cl)cc3)nc(OC(F)(F)F)n2)cc1F.

What is the InChIKey of N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide?

The InChIKey is QUUYRARRHNGRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF4N8O5/c1-30(2,16-39-25(47)26(48)40-19-7-10-21(45)11-8-19)15-38-24(46)22-12-9-20(13-23(22)33)41-28-42-27(43-29(44-28)49-31(34,35)36)37-14-17-3-5-18(32)6-4-17/h3-13,45H,14-16H2,1-2H3,(H,38,46)(H,39,47)(H,40,48)(H2,37,41,42,43,44).

What are the key properties of N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide?

N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide has a molecular weight of 705.07 g/mol, XLogP of 5.13, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[[4-[(4-chlorophenyl)methylamino]-6-(trifluoromethoxy)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]-2,2-dimethylpropyl]-N'-(4-hydroxyphenyl)oxamide is sourced from PubChem (CID 123727260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).