3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one

C13H16ClFN2O2 — CID 166124877

IUPAC3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one
SMILESCC(=O)N1CC[C@](F)(c2cc(Cl)c[nH]c2=O)[C@@H](C)C1
InChIInChI=1S/C13H16ClFN2O2/c1-8-7-17(9(2)18)4-3-13(8,15)11-5-10(14)6-16-12(11)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)/t8-,13+/m0/s1
InChIKeyQVNFBYPLHLTHRB-ISVAXAHUSA-N
MW286.73 g/mol
LogP2.08
Rot. Bonds1

About 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one

3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one (PubChem CID 166124877) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one
PubChem CID166124877
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one
SMILESCC(=O)N1CC[C@](F)(c2cc(Cl)c[nH]c2=O)[C@@H](C)C1
InChIInChI=1S/C13H16ClFN2O2/c1-8-7-17(9(2)18)4-3-13(8,15)11-5-10(14)6-16-12(11)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)/t8-,13+/m0/s1
InChIKeyQVNFBYPLHLTHRB-ISVAXAHUSA-N
XLogP2.08
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one?
The IUPAC name of 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one (CID 166124877) is 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one.
What is the SMILES notation for 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one?
The canonical SMILES for 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one is CC(=O)N1CC[C@](F)(c2cc(Cl)c[nH]c2=O)[C@@H](C)C1.
What is the InChIKey of 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one?
The InChIKey is QVNFBYPLHLTHRB-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-8-7-17(9(2)18)4-3-13(8,15)11-5-10(14)6-16-12(11)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)/t8-,13+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one?
3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one has a molecular weight of 286.73 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-acetyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-1H-pyridin-2-one is sourced from PubChem (CID 166124877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).