ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate

C28H31F4N2O7P — CID 118151585

IUPACditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate
SMILESCC(C)(C)OP(=O)(OCn1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Oc2ccc(F)cc2)cc1=O)OC(C)(C)C
InChIInChI=1S/C28H31F4N2O7P/c1-26(2,3)40-42(37,41-27(4,5)6)38-17-34-14-13-20(16-24(34)35)33-25(36)22-15-18(28(30,31)32)7-12-23(22)39-21-10-8-19(29)9-11-21/h7-16H,17H2,1-6H3,(H,33,36)
InChIKeyWWYGLMRYAPHUCC-UHFFFAOYSA-N
MW614.53 g/mol
LogP7.76
Rot. Bonds9

About ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate

ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate (PubChem CID 118151585) has the molecular formula C28H31F4N2O7P and a molecular weight of 614.53 g/mol. Its IUPAC name is ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate
PubChem CID118151585
Molecular FormulaC28H31F4N2O7P
Molecular Weight614.53 g/mol
Exact Mass614.18
IUPAC Nameditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate
SMILESCC(C)(C)OP(=O)(OCn1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Oc2ccc(F)cc2)cc1=O)OC(C)(C)C
InChIInChI=1S/C28H31F4N2O7P/c1-26(2,3)40-42(37,41-27(4,5)6)38-17-34-14-13-20(16-24(34)35)33-25(36)22-15-18(28(30,31)32)7-12-23(22)39-21-10-8-19(29)9-11-21/h7-16H,17H2,1-6H3,(H,33,36)
InChIKeyWWYGLMRYAPHUCC-UHFFFAOYSA-N
XLogP7.76
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.53
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487369
tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 118126627
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
N-(2-oxo-1H-pyridin-4-yl)-2-(4-propoxyphenoxy)-5-(trifluoromethyl)benzamide
CID 78323101
[4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate
CID 118139736
[4-[2-(2-methylphenoxy)-5-(trifluoromethyl)anilino]-2-oxo-1-pyridinyl]methyl dihydrogen phosphate
CID 155170377
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 175359852
4,5-dichloro-N-(1-ethyl-2-oxo-4-pyridinyl)-2-(4-fluoro-2-methoxyphenoxy)benzamide
CID 138493367
N-(2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxybenzamide
CID 162620602
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate?
The IUPAC name of ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate (CID 118151585) is ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate.
What is the SMILES notation for ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate?
The canonical SMILES for ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate is CC(C)(C)OP(=O)(OCn1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Oc2ccc(F)cc2)cc1=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate?
The InChIKey is WWYGLMRYAPHUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N2O7P/c1-26(2,3)40-42(37,41-27(4,5)6)38-17-34-14-13-20(16-24(34)35)33-25(36)22-15-18(28(30,31)32)7-12-23(22)39-21-10-8-19(29)9-11-21/h7-16H,17H2,1-6H3,(H,33,36).
What are the key properties of ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate?
ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate has a molecular weight of 614.53 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate is sourced from PubChem (CID 118151585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).