[4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate

C20H14ClF4N2O7P — CID 118139839

About [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate

[4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 118139839) has the molecular formula C20H14ClF4N2O7P and a molecular weight of 536.76 g/mol. Its IUPAC name is [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate
• PubChem CID: 118139839
• Molecular Formula: C20H14ClF4N2O7P
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.02
• IUPAC Name: [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate
• SMILES: O=C(Nc1cc[nH]c(=O)c1COP(=O)(O)O)c1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1Cl
• InChI: InChI=1S/C20H14ClF4N2O7P/c21-14-8-11(22)2-4-17(14)34-16-3-1-10(20(23,24)25)7-12(16)19(29)27-15-5-6-26-18(28)13(15)9-33-35(30,31)32/h1-8H,9H2,(H2,30,31,32)(H2,26,27,28,29)
• InChIKey: SMPPBIJKQUOKPP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 137.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate?

The IUPAC name of [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate (CID 118139839) is [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate is O=C(Nc1cc[nH]c(=O)c1COP(=O)(O)O)c1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1Cl.

What is the InChIKey of [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate?

The InChIKey is SMPPBIJKQUOKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N2O7P/c21-14-8-11(22)2-4-17(14)34-16-3-1-10(20(23,24)25)7-12(16)19(29)27-15-5-6-26-18(28)13(15)9-33-35(30,31)32/h1-8H,9H2,(H2,30,31,32)(H2,26,27,28,29).

What are the key properties of [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate?

[4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 536.76 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 118139839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).