[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate

C20H18F3N2O6P — CID 155170377

IUPAC[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ccccc1Oc1ccc(C(F)(F)F)cc1Nc1ccn(COP(=O)(O)O)c(=O)c1
InChIInChI=1S/C20H18F3N2O6P/c1-13-4-2-3-5-17(13)31-18-7-6-14(20(21,22)23)10-16(18)24-15-8-9-25(19(26)11-15)12-30-32(27,28)29/h2-11,24H,12H2,1H3,(H2,27,28,29)
InChIKeyIKTUCRXEZSDUIC-UHFFFAOYSA-N
MW470.34 g/mol
LogP4.78
Rot. Bonds7

About [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate

[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate (PubChem CID 155170377) has the molecular formula C20H18F3N2O6P and a molecular weight of 470.34 g/mol. Its IUPAC name is [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
PubChem CID155170377
Molecular FormulaC20H18F3N2O6P
Molecular Weight470.34 g/mol
Exact Mass470.09
IUPAC Name[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ccccc1Oc1ccc(C(F)(F)F)cc1Nc1ccn(COP(=O)(O)O)c(=O)c1
InChIInChI=1S/C20H18F3N2O6P/c1-13-4-2-3-5-17(13)31-18-7-6-14(20(21,22)23)10-16(18)24-15-8-9-25(19(26)11-15)12-30-32(27,28)29/h2-11,24H,12H2,1H3,(H2,27,28,29)
InChIKeyIKTUCRXEZSDUIC-UHFFFAOYSA-N
XLogP4.78
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487376
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate
CID 118151585
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331317
methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate
CID 90152875
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561287
tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 118126627
2-(2-methylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1396653
2-[(2-methylphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117220992
N'-[2-(2-methylphenoxy)acetyl]-4-(trifluoromethyl)benzohydrazide
CID 8696577
(2-methylphenoxy)-(2,2,2-trifluoroethyl)phosphinic acid
CID 154071432

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate (CID 155170377) is [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate is Cc1ccccc1Oc1ccc(C(F)(F)F)cc1Nc1ccn(COP(=O)(O)O)c(=O)c1.
What is the InChIKey of [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is IKTUCRXEZSDUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N2O6P/c1-13-4-2-3-5-17(13)31-18-7-6-14(20(21,22)23)10-16(18)24-15-8-9-25(19(26)11-15)12-30-32(27,28)29/h2-11,24H,12H2,1H3,(H2,27,28,29).
What are the key properties of [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate?
[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 470.34 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 155170377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).