1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C17H16F3NO4 — CID 91157202

IUPAC1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCCCCn1cc(C(=O)O)c(O)c(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C17H16F3NO4/c1-2-3-7-21-9-12(16(24)25)14(22)13(15(21)23)10-5-4-6-11(8-10)17(18,19)20/h4-6,8-9,22H,2-3,7H2,1H3,(H,24,25)
InChIKeyKJZFOLPBMAEHDE-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.74
Rot. Bonds5

About 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 91157202) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID91157202
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCCCCn1cc(C(=O)O)c(O)c(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C17H16F3NO4/c1-2-3-7-21-9-12(16(24)25)14(22)13(15(21)23)10-5-4-6-11(8-10)17(18,19)20/h4-6,8-9,22H,2-3,7H2,1H3,(H,24,25)
InChIKeyKJZFOLPBMAEHDE-UHFFFAOYSA-N
XLogP3.74
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethanamine;1-ethyl-4-oxo-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 158956664
1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 142567534
1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 117223527
1-pentyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-amine
CID 162673974
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
CID 115114703
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
2-phenyl-1-propyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 12813207
ethane;2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 143902946
1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 61264904
1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 22905835
4-[(4R)-6-butyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 90703983

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 91157202) is 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is CCCCn1cc(C(=O)O)c(O)c(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is KJZFOLPBMAEHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-2-3-7-21-9-12(16(24)25)14(22)13(15(21)23)10-5-4-6-11(8-10)17(18,19)20/h4-6,8-9,22H,2-3,7H2,1H3,(H,24,25).
What are the key properties of 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 355.31 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 91157202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).