5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid

C21H21F3N2O6 — CID 58067482

IUPAC5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCCN2C(=O)OCc2ccccc2C(F)(F)F)cc(O)c1=O
InChIInChI=1S/C21H21F3N2O6/c22-21(23,24)16-7-2-1-5-13(16)12-32-20(31)26-8-4-3-6-14(26)9-25-10-15(19(29)30)18(28)17(27)11-25/h1-2,5,7,10-11,14,27H,3-4,6,8-9,12H2,(H,29,30)
InChIKeyAEFCNDQZENHKOP-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.46
Rot. Bonds5

About 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid

5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 58067482) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid
PubChem CID58067482
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCCN2C(=O)OCc2ccccc2C(F)(F)F)cc(O)c1=O
InChIInChI=1S/C21H21F3N2O6/c22-21(23,24)16-7-2-1-5-13(16)12-32-20(31)26-8-4-3-6-14(26)9-25-10-15(19(29)30)18(28)17(27)11-25/h1-2,5,7,10-11,14,27H,3-4,6,8-9,12H2,(H,29,30)
InChIKeyAEFCNDQZENHKOP-UHFFFAOYSA-N
XLogP3.46
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid (CID 58067482) is 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cn(CC2CCCCN2C(=O)OCc2ccccc2C(F)(F)F)cc(O)c1=O.
What is the InChIKey of 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is AEFCNDQZENHKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O6/c22-21(23,24)16-7-2-1-5-13(16)12-32-20(31)26-8-4-3-6-14(26)9-25-10-15(19(29)30)18(28)17(27)11-25/h1-2,5,7,10-11,14,27H,3-4,6,8-9,12H2,(H,29,30).
What are the key properties of 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid?
5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 454.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-oxo-1-[[1-[[2-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58067482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).