[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate

C15H19F3N2O3 — CID 75521577

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OC2CCN(CC(F)(F)F)CC2)c(=O)[nH]1
InChIInChI=1S/C15H19F3N2O3/c1-9-7-10(2)19-13(21)12(9)14(22)23-11-3-5-20(6-4-11)8-15(16,17)18/h7,11H,3-6,8H2,1-2H3,(H,19,21)
InChIKeyURGFQRUNIJVGKT-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.18
Rot. Bonds3

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate

[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 75521577) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID75521577
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OC2CCN(CC(F)(F)F)CC2)c(=O)[nH]1
InChIInChI=1S/C15H19F3N2O3/c1-9-7-10(2)19-13(21)12(9)14(22)23-11-3-5-20(6-4-11)8-15(16,17)18/h7,11H,3-6,8H2,1-2H3,(H,19,21)
InChIKeyURGFQRUNIJVGKT-UHFFFAOYSA-N
XLogP2.18
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate (CID 75521577) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate is Cc1cc(C)c(C(=O)OC2CCN(CC(F)(F)F)CC2)c(=O)[nH]1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is URGFQRUNIJVGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-9-7-10(2)19-13(21)12(9)14(22)23-11-3-5-20(6-4-11)8-15(16,17)18/h7,11H,3-6,8H2,1-2H3,(H,19,21).
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 332.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 75521577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).