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

C30H30ClF2N3O3 — CID 68691314

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

1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]pyridin-2-one (PubChem CID 68691314) has the molecular formula C30H30ClF2N3O3 and a molecular weight of 554.04 g/mol. Its IUPAC name is 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]pyridin-2-one
• PubChem CID: 68691314
• Molecular Formula: C30H30ClF2N3O3
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.19
• IUPAC Name: 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]pyridin-2-one
• SMILES: COCCN1CCC(c2nc(-c3ccc(=O)n(-c4c(C)cc(Cl)cc4C)c3)c(-c3ccc(F)cc3F)o2)CC1
• InChI: InChI=1S/C30H30ClF2N3O3/c1-18-14-22(31)15-19(2)28(18)36-17-21(4-7-26(36)37)27-29(24-6-5-23(32)16-25(24)33)39-30(34-27)20-8-10-35(11-9-20)12-13-38-3/h4-7,14-17,20H,8-13H2,1-3H3
• InChIKey: LWCYUJFRTYBBOT-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 60.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]pyridin-2-one (CID 68691314) is 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]pyridin-2-one.

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

The canonical SMILES for 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]pyridin-2-one is COCCN1CCC(c2nc(-c3ccc(=O)n(-c4c(C)cc(Cl)cc4C)c3)c(-c3ccc(F)cc3F)o2)CC1.

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

The InChIKey is LWCYUJFRTYBBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O3/c1-18-14-22(31)15-19(2)28(18)36-17-21(4-7-26(36)37)27-29(24-6-5-23(32)16-25(24)33)39-30(34-27)20-8-10-35(11-9-20)12-13-38-3/h4-7,14-17,20H,8-13H2,1-3H3.

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

1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]pyridin-2-one has a molecular weight of 554.04 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-oxazol-4-yl]pyridin-2-one is sourced from PubChem (CID 68691314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).