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

C29H28F3N3O3 — CID 68691439

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

5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one (PubChem CID 68691439) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one
• PubChem CID: 68691439
• Molecular Formula: C29H28F3N3O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one
• SMILES: Cc1cc(F)cc(C)c1-n1cc(-c2nc(C3CCN(CCO)CC3)oc2-c2ccc(F)cc2F)ccc1=O
• InChI: InChI=1S/C29H28F3N3O3/c1-17-13-22(31)14-18(2)27(17)35-16-20(3-6-25(35)37)26-28(23-5-4-21(30)15-24(23)32)38-29(33-26)19-7-9-34(10-8-19)11-12-36/h3-6,13-16,19,36H,7-12H2,1-2H3
• InChIKey: QMRFLCOKQNGCEM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 71.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one?

The IUPAC name of 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one (CID 68691439) is 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one.

What is the SMILES notation for 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one?

The canonical SMILES for 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one is Cc1cc(F)cc(C)c1-n1cc(-c2nc(C3CCN(CCO)CC3)oc2-c2ccc(F)cc2F)ccc1=O.

What is the InChIKey of 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one?

The InChIKey is QMRFLCOKQNGCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-17-13-22(31)14-18(2)27(17)35-16-20(3-6-25(35)37)26-28(23-5-4-21(30)15-24(23)32)38-29(33-26)19-7-9-34(10-8-19)11-12-36/h3-6,13-16,19,36H,7-12H2,1-2H3.

What are the key properties of 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one?

5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one has a molecular weight of 523.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2,4-difluorophenyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one is sourced from PubChem (CID 68691439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).