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

C14H18F2N2O3 — CID 86790016

IUPAC[1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC2CCN(CC(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H18F2N2O3/c1-9-6-10(7-13(19)17-9)14(20)21-11-2-4-18(5-3-11)8-12(15)16/h6-7,11-12H,2-5,8H2,1H3,(H,17,19)
InChIKeyHTWALLQNEYIQFI-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.57
Rot. Bonds4

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

[1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate (PubChem CID 86790016) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate
PubChem CID86790016
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name[1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC2CCN(CC(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H18F2N2O3/c1-9-6-10(7-13(19)17-9)14(20)21-11-2-4-18(5-3-11)8-12(15)16/h6-7,11-12H,2-5,8H2,1H3,(H,17,19)
InChIKeyHTWALLQNEYIQFI-UHFFFAOYSA-N
XLogP1.57
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate
CID 134340637
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 71982369
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate
CID 75502104
[1-(2,2-difluoroethyl)piperidin-4-yl] 6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 75505066
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 75521577
propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethenyl]-1H-pyridine-4-carboxylate
CID 162607468

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate (CID 86790016) is [1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for [1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for [1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate is Cc1cc(C(=O)OC2CCN(CC(F)F)CC2)cc(=O)[nH]1.
What is the InChIKey of [1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The InChIKey is HTWALLQNEYIQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-9-6-10(7-13(19)17-9)14(20)21-11-2-4-18(5-3-11)8-12(15)16/h6-7,11-12H,2-5,8H2,1H3,(H,17,19).
What are the key properties of [1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
[1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)piperidin-4-yl] 2-methyl-6-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 86790016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).