3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one

C26H33FN2O2 — CID 10113131

IUPAC3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one
SMILESO=c1[nH]cc(F)cc1CN1CCC(/C=C/c2ccccc2OCC2CCCCC2)CC1
InChIInChI=1S/C26H33FN2O2/c27-24-16-23(26(30)28-17-24)18-29-14-12-20(13-15-29)10-11-22-8-4-5-9-25(22)31-19-21-6-2-1-3-7-21/h4-5,8-11,16-17,20-21H,1-3,6-7,12-15,18-19H2,(H,28,30)/b11-10+
InChIKeyOUEUWPBGLVUHKL-ZHACJKMWSA-N
MW424.56 g/mol
LogP5.40
Rot. Bonds7

About 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one

3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one (PubChem CID 10113131) has the molecular formula C26H33FN2O2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one
PubChem CID10113131
Molecular FormulaC26H33FN2O2
Molecular Weight424.56 g/mol
Exact Mass424.25
IUPAC Name3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one
SMILESO=c1[nH]cc(F)cc1CN1CCC(/C=C/c2ccccc2OCC2CCCCC2)CC1
InChIInChI=1S/C26H33FN2O2/c27-24-16-23(26(30)28-17-24)18-29-14-12-20(13-15-29)10-11-22-8-4-5-9-25(22)31-19-21-6-2-1-3-7-21/h4-5,8-11,16-17,20-21H,1-3,6-7,12-15,18-19H2,(H,28,30)/b11-10+
InChIKeyOUEUWPBGLVUHKL-ZHACJKMWSA-N
XLogP5.40
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one?
The IUPAC name of 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one (CID 10113131) is 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one.
What is the SMILES notation for 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one?
The canonical SMILES for 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one is O=c1[nH]cc(F)cc1CN1CCC(/C=C/c2ccccc2OCC2CCCCC2)CC1.
What is the InChIKey of 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one?
The InChIKey is OUEUWPBGLVUHKL-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H33FN2O2/c27-24-16-23(26(30)28-17-24)18-29-14-12-20(13-15-29)10-11-22-8-4-5-9-25(22)31-19-21-6-2-1-3-7-21/h4-5,8-11,16-17,20-21H,1-3,6-7,12-15,18-19H2,(H,28,30)/b11-10+.
What are the key properties of 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one?
3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one has a molecular weight of 424.56 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one is sourced from PubChem (CID 10113131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).