2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide

C34H30F7N3O4 — CID 22736137

About 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide

2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide (PubChem CID 22736137) has the molecular formula C34H30F7N3O4 and a molecular weight of 677.62 g/mol. Its IUPAC name is 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide
• PubChem CID: 22736137
• Molecular Formula: C34H30F7N3O4
• Molecular Weight: 677.62 g/mol
• Exact Mass: 677.21
• IUPAC Name: 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide
• SMILES: CC(C)C1C(=O)N(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(c2ccccc2)=CN1C(=O)c1ccccc1
• InChI: InChI=1S/C34H30F7N3O4/c1-21(2)28-31(48)43(26(23-14-8-4-9-15-23)19-44(28)30(47)24-16-10-5-11-17-24)20-27(45)42-25(18-22-12-6-3-7-13-22)29(46)32(35,36)33(37,38)34(39,40)41/h3-17,19,21,25,28H,18,20H2,1-2H3,(H,42,45)
• InChIKey: AIWXNQGMCMNYMP-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide?

The IUPAC name of 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide (CID 22736137) is 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide.

What is the SMILES notation for 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide?

The canonical SMILES for 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide is CC(C)C1C(=O)N(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(c2ccccc2)=CN1C(=O)c1ccccc1.

What is the InChIKey of 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide?

The InChIKey is AIWXNQGMCMNYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F7N3O4/c1-21(2)28-31(48)43(26(23-14-8-4-9-15-23)19-44(28)30(47)24-16-10-5-11-17-24)20-27(45)42-25(18-22-12-6-3-7-13-22)29(46)32(35,36)33(37,38)34(39,40)41/h3-17,19,21,25,28H,18,20H2,1-2H3,(H,42,45).

What are the key properties of 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide?

2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide has a molecular weight of 677.62 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide is sourced from PubChem (CID 22736137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).