5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one

C28H24F2N2O3 — CID 67254588

IUPAC5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one
SMILESCc1cccc(C)c1-n1cc(-c2nc(C3CCC(=O)CC3)oc2-c2ccc(F)cc2F)ccc1=O
InChIInChI=1S/C28H24F2N2O3/c1-16-4-3-5-17(2)26(16)32-15-19(8-13-24(32)34)25-27(22-12-9-20(29)14-23(22)30)35-28(31-25)18-6-10-21(33)11-7-18/h3-5,8-9,12-15,18H,6-7,10-11H2,1-2H3
InChIKeyPMLKRZRJLZGOPH-UHFFFAOYSA-N
MW474.51 g/mol
LogP6.28
Rot. Bonds4

About 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one

5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one (PubChem CID 67254588) has the molecular formula C28H24F2N2O3 and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one.

Molecular Properties

Compound Name5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one
PubChem CID67254588
Molecular FormulaC28H24F2N2O3
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one
SMILESCc1cccc(C)c1-n1cc(-c2nc(C3CCC(=O)CC3)oc2-c2ccc(F)cc2F)ccc1=O
InChIInChI=1S/C28H24F2N2O3/c1-16-4-3-5-17(2)26(16)32-15-19(8-13-24(32)34)25-27(22-12-9-20(29)14-23(22)30)35-28(31-25)18-6-10-21(33)11-7-18/h3-5,8-9,12-15,18H,6-7,10-11H2,1-2H3
InChIKeyPMLKRZRJLZGOPH-UHFFFAOYSA-N
XLogP6.28
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one?
The IUPAC name of 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one (CID 67254588) is 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one.
What is the SMILES notation for 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one?
The canonical SMILES for 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one is Cc1cccc(C)c1-n1cc(-c2nc(C3CCC(=O)CC3)oc2-c2ccc(F)cc2F)ccc1=O.
What is the InChIKey of 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one?
The InChIKey is PMLKRZRJLZGOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O3/c1-16-4-3-5-17(2)26(16)32-15-19(8-13-24(32)34)25-27(22-12-9-20(29)14-23(22)30)35-28(31-25)18-6-10-21(33)11-7-18/h3-5,8-9,12-15,18H,6-7,10-11H2,1-2H3.
What are the key properties of 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one?
5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one has a molecular weight of 474.51 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,4-difluorophenyl)-2-(4-oxocyclohexyl)-1,3-oxazol-4-yl]-1-(2,6-dimethylphenyl)pyridin-2-one is sourced from PubChem (CID 67254588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).