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

C28H35FN2O6 — CID 87890657

IUPAC3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=c1[nH]cc(F)cc1CN1CCC(/C=C/c2ccccc2OCC2CCCCC2)CC1
InChIInChI=1S/C26H33FN2O2.C2H2O4/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;3-1(4)2(5)6/h4-5,8-11,16-17,20-21H,1-3,6-7,12-15,18-19H2,(H,28,30);(H,3,4)(H,5,6)/b11-10+;
InChIKeyJESYGPJDMHBODQ-ASTDGNLGSA-N
MW514.59 g/mol
LogP4.55
Rot. Bonds7

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

3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid (PubChem CID 87890657) has the molecular formula C28H35FN2O6 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid.

Molecular Properties

Compound Name3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid
PubChem CID87890657
Molecular FormulaC28H35FN2O6
Molecular Weight514.59 g/mol
Exact Mass514.25
IUPAC Name3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=c1[nH]cc(F)cc1CN1CCC(/C=C/c2ccccc2OCC2CCCCC2)CC1
InChIInChI=1S/C26H33FN2O2.C2H2O4/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;3-1(4)2(5)6/h4-5,8-11,16-17,20-21H,1-3,6-7,12-15,18-19H2,(H,28,30);(H,3,4)(H,5,6)/b11-10+;
InChIKeyJESYGPJDMHBODQ-ASTDGNLGSA-N
XLogP4.55
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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;oxalic acid?
The IUPAC name of 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid (CID 87890657) is 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid.
What is the SMILES notation for 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid?
The canonical SMILES for 3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid is O=C(O)C(=O)O.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;oxalic acid?
The InChIKey is JESYGPJDMHBODQ-ASTDGNLGSA-N. The full InChI is InChI=1S/C26H33FN2O2.C2H2O4/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;3-1(4)2(5)6/h4-5,8-11,16-17,20-21H,1-3,6-7,12-15,18-19H2,(H,28,30);(H,3,4)(H,5,6)/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;oxalic acid?
3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid has a molecular weight of 514.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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;oxalic acid is sourced from PubChem (CID 87890657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).