[4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate

C21H17F4N2O7P — CID 118126601

About [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate

[4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate (PubChem CID 118126601) has the molecular formula C21H17F4N2O7P and a molecular weight of 516.34 g/mol. Its IUPAC name is [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
• PubChem CID: 118126601
• Molecular Formula: C21H17F4N2O7P
• Molecular Weight: 516.34 g/mol
• Exact Mass: 516.07
• IUPAC Name: [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
• SMILES: Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccn(COP(=O)(O)O)c(=O)c1
• InChI: InChI=1S/C21H17F4N2O7P/c1-12-8-14(22)3-5-17(12)34-18-9-13(21(23,24)25)2-4-16(18)20(29)26-15-6-7-27(19(28)10-15)11-33-35(30,31)32/h2-10H,11H2,1H3,(H,26,29)(H2,30,31,32)
• InChIKey: SQDQNNKQTHOQHO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 127.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.34
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?

The IUPAC name of [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate (CID 118126601) is [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccn(COP(=O)(O)O)c(=O)c1.

What is the InChIKey of [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?

The InChIKey is SQDQNNKQTHOQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N2O7P/c1-12-8-14(22)3-5-17(12)34-18-9-13(21(23,24)25)2-4-16(18)20(29)26-15-6-7-27(19(28)10-15)11-33-35(30,31)32/h2-10H,11H2,1H3,(H,26,29)(H2,30,31,32).

What are the key properties of [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?

[4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 516.34 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 118126601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).