4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide

C30H32F2N4O5 — CID 19695840

About 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide

4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide (PubChem CID 19695840) has the molecular formula C30H32F2N4O5 and a molecular weight of 566.61 g/mol. Its IUPAC name is 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide.

Molecular Properties

• Compound Name: 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
• PubChem CID: 19695840
• Molecular Formula: C30H32F2N4O5
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.23
• IUPAC Name: 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
• SMILES: CC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)C(=O)NCCc2ccccc2)C(C)C)c1=O
• InChI: InChI=1S/C30H32F2N4O5/c1-19(2)26(27(39)30(31,32)29(41)33-17-16-21-10-6-4-7-11-21)35-25(38)18-36-24(22-12-8-5-9-13-22)15-14-23(28(36)40)34-20(3)37/h4-15,19,26H,16-18H2,1-3H3,(H,33,41)(H,34,37)(H,35,38)
• InChIKey: CXRJUGQSFKAJPW-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The IUPAC name of 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide (CID 19695840) is 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide.

What is the SMILES notation for 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The canonical SMILES for 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide is CC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)C(=O)NCCc2ccccc2)C(C)C)c1=O.

What is the InChIKey of 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

The InChIKey is CXRJUGQSFKAJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O5/c1-19(2)26(27(39)30(31,32)29(41)33-17-16-21-10-6-4-7-11-21)35-25(38)18-36-24(22-12-8-5-9-13-22)15-14-23(28(36)40)34-20(3)37/h4-15,19,26H,16-18H2,1-3H3,(H,33,41)(H,34,37)(H,35,38).

What are the key properties of 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide?

4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide has a molecular weight of 566.61 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 19695840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).