2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid

C15H14F5NO5 — CID 57258105

IUPAC2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)C(=O)O)c1CC(C)C
InChIInChI=1S/C15H14F5NO5/c1-5(2)4-6-7(14(25)26-3)9(12(16)17)21-11(15(18,19)20)8(6)10(22)13(23)24/h5,12H,4H2,1-3H3,(H,23,24)
InChIKeyIRMTVVCEOKTGKO-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.29
Rot. Bonds6

About 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid

2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid (PubChem CID 57258105) has the molecular formula C15H14F5NO5 and a molecular weight of 383.27 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
PubChem CID57258105
Molecular FormulaC15H14F5NO5
Molecular Weight383.27 g/mol
Exact Mass383.08
IUPAC Name2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)C(=O)O)c1CC(C)C
InChIInChI=1S/C15H14F5NO5/c1-5(2)4-6-7(14(25)26-3)9(12(16)17)21-11(15(18,19)20)8(6)10(22)13(23)24/h5,12H,4H2,1-3H3,(H,23,24)
InChIKeyIRMTVVCEOKTGKO-UHFFFAOYSA-N
XLogP3.29
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54502979
methyl 2-(difluoromethyl)-5-(2-methoxyphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668872
methyl 2-(difluoromethyl)-5-(2,4-dimethylphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668799
6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 87988185
methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15055485
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668776
4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600985
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668859
methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668894
6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600987

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid?
The IUPAC name of 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid (CID 57258105) is 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)C(=O)O)c1CC(C)C.
What is the InChIKey of 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid?
The InChIKey is IRMTVVCEOKTGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5NO5/c1-5(2)4-6-7(14(25)26-3)9(12(16)17)21-11(15(18,19)20)8(6)10(22)13(23)24/h5,12H,4H2,1-3H3,(H,23,24).
What are the key properties of 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid?
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid has a molecular weight of 383.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid is sourced from PubChem (CID 57258105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).