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

C14H17F3N2O3 — CID 75502104

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC2CCN(CC(F)(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H17F3N2O3/c1-9-6-10(7-12(20)18-9)13(21)22-11-2-4-19(5-3-11)8-14(15,16)17/h6-7,11H,2-5,8H2,1H3,(H,18,20)
InChIKeyUJKDSZRVJFJKGW-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.87
Rot. Bonds3

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

[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate (PubChem CID 75502104) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate
PubChem CID75502104
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC2CCN(CC(F)(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H17F3N2O3/c1-9-6-10(7-12(20)18-9)13(21)22-11-2-4-19(5-3-11)8-14(15,16)17/h6-7,11H,2-5,8H2,1H3,(H,18,20)
InChIKeyUJKDSZRVJFJKGW-UHFFFAOYSA-N
XLogP1.87
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.87
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] 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate (CID 75502104) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate is Cc1cc(C(=O)OC2CCN(CC(F)(F)F)CC2)cc(=O)[nH]1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The InChIKey is UJKDSZRVJFJKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-9-6-10(7-12(20)18-9)13(21)22-11-2-4-19(5-3-11)8-14(15,16)17/h6-7,11H,2-5,8H2,1H3,(H,18,20).
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 1.87, 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] 2-methyl-6-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 75502104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).