5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one

C25H21Cl2F2N3O3 — CID 91580154

About 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one

5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one (PubChem CID 91580154) has the molecular formula C25H21Cl2F2N3O3 and a molecular weight of 520.36 g/mol. Its IUPAC name is 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one
• PubChem CID: 91580154
• Molecular Formula: C25H21Cl2F2N3O3
• Molecular Weight: 520.36 g/mol
• Exact Mass: 519.09
• IUPAC Name: 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one
• SMILES: CC(=O)N1CCC(ON=C(c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2)c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C25H21Cl2F2N3O3/c1-15(33)31-11-9-18(10-12-31)35-30-24(19-7-6-17(28)13-22(19)29)16-5-8-23(34)32(14-16)25-20(26)3-2-4-21(25)27/h2-8,13-14,18H,9-12H2,1H3
• InChIKey: LZOVQNIIYOZXSX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 63.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.36
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one?

The IUPAC name of 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one (CID 91580154) is 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one.

What is the SMILES notation for 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one?

The canonical SMILES for 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one is CC(=O)N1CCC(ON=C(c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2)c2ccc(F)cc2F)CC1.

What is the InChIKey of 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one?

The InChIKey is LZOVQNIIYOZXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F2N3O3/c1-15(33)31-11-9-18(10-12-31)35-30-24(19-7-6-17(28)13-22(19)29)16-5-8-23(34)32(14-16)25-20(26)3-2-4-21(25)27/h2-8,13-14,18H,9-12H2,1H3.

What are the key properties of 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one?

5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one has a molecular weight of 520.36 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one is sourced from PubChem (CID 91580154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).