[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate

C23H21F6N2O8P — CID 162595656

IUPAC[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate
SMILESCOc1cc(F)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)NC1=CC(OC)N(COP(=O)(O)O)C=C1
InChIInChI=1S/C23H21F6N2O8P/c1-36-19-10-14(24)4-6-17(19)39-18-9-13(22(25,26)23(27,28)29)3-5-16(18)21(32)30-15-7-8-31(20(11-15)37-2)12-38-40(33,34)35/h3-11,20H,12H2,1-2H3,(H,30,32)(H2,33,34,35)
InChIKeyVNYMEPDGXSBALG-UHFFFAOYSA-N
MW598.39 g/mol
LogP4.76
Rot. Bonds10

About [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate

[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 162595656) has the molecular formula C23H21F6N2O8P and a molecular weight of 598.39 g/mol. Its IUPAC name is [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate
PubChem CID162595656
Molecular FormulaC23H21F6N2O8P
Molecular Weight598.39 g/mol
Exact Mass598.09
IUPAC Name[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate
SMILESCOc1cc(F)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)NC1=CC(OC)N(COP(=O)(O)O)C=C1
InChIInChI=1S/C23H21F6N2O8P/c1-36-19-10-14(24)4-6-17(19)39-18-9-13(22(25,26)23(27,28)29)3-5-16(18)21(32)30-15-7-8-31(20(11-15)37-2)12-38-40(33,34)35/h3-11,20H,12H2,1-2H3,(H,30,32)(H2,33,34,35)
InChIKeyVNYMEPDGXSBALG-UHFFFAOYSA-N
XLogP4.76
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.39
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487369
2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide
CID 90466907
2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
CID 90467902
2-(3-fluoro-2-methoxyphenoxy)-N-(8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-5-yl)-5-(trifluoromethyl)benzamide
CID 155416989
[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate
CID 118139745
tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 118126627
ethane;2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde;4-(methylamino)benzoic acid
CID 144678764
[3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
CID 118646124
3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide
CID 158580424
4,5-dichloro-N-(1-ethyl-2-oxo-4-pyridinyl)-2-(4-fluoro-2-methoxyphenoxy)benzamide
CID 138493367
4-[[4-(1,1-difluoroethyl)-2-(2,4-difluorophenoxy)benzoyl]amino]benzoic acid
CID 90325297
2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide
CID 163361501

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate (CID 162595656) is [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate is COc1cc(F)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)NC1=CC(OC)N(COP(=O)(O)O)C=C1.
What is the InChIKey of [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The InChIKey is VNYMEPDGXSBALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N2O8P/c1-36-19-10-14(24)4-6-17(19)39-18-9-13(22(25,26)23(27,28)29)3-5-16(18)21(32)30-15-7-8-31(20(11-15)37-2)12-38-40(33,34)35/h3-11,20H,12H2,1-2H3,(H,30,32)(H2,33,34,35).
What are the key properties of [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate?
[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 598.39 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-methoxy-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 162595656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).