2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one

C20H23F2NO3 — CID 56914347

IUPAC2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCCC(CCc3c(F)cccc3F)C2)cc1=O
InChIInChI=1S/C20H23F2NO3/c1-25-20-13-26-15(10-19(20)24)12-23-9-3-4-14(11-23)7-8-16-17(21)5-2-6-18(16)22/h2,5-6,10,13-14H,3-4,7-9,11-12H2,1H3
InChIKeyKZFRVWHDIJFBPX-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.77
Rot. Bonds6

About 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one

2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one (PubChem CID 56914347) has the molecular formula C20H23F2NO3 and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one
PubChem CID56914347
Molecular FormulaC20H23F2NO3
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCCC(CCc3c(F)cccc3F)C2)cc1=O
InChIInChI=1S/C20H23F2NO3/c1-25-20-13-26-15(10-19(20)24)12-23-9-3-4-14(11-23)7-8-16-17(21)5-2-6-18(16)22/h2,5-6,10,13-14H,3-4,7-9,11-12H2,1H3
InChIKeyKZFRVWHDIJFBPX-UHFFFAOYSA-N
XLogP3.77
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one (CID 56914347) is 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one is COc1coc(CN2CCCC(CCc3c(F)cccc3F)C2)cc1=O.
What is the InChIKey of 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one?
The InChIKey is KZFRVWHDIJFBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3/c1-25-20-13-26-15(10-19(20)24)12-23-9-3-4-14(11-23)7-8-16-17(21)5-2-6-18(16)22/h2,5-6,10,13-14H,3-4,7-9,11-12H2,1H3.
What are the key properties of 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one?
2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one has a molecular weight of 363.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one is sourced from PubChem (CID 56914347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).