2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide

C32H32F3IN4O4 — CID 22284477

About 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide

2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide (PubChem CID 22284477) has the molecular formula C32H32F3IN4O4 and a molecular weight of 720.53 g/mol. Its IUPAC name is 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide.

Molecular Properties

• Compound Name: 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide
• PubChem CID: 22284477
• Molecular Formula: C32H32F3IN4O4
• Molecular Weight: 720.53 g/mol
• Exact Mass: 720.14
• IUPAC Name: 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide
• SMILES: CC(C)C1C(=O)N(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)C(c2ccccc2)=CN1C(=O)c1cc[n+](C)cc1.[I-]
• InChI: InChI=1S/C32H31F3N4O4.HI/c1-21(2)28-31(43)38(20-27(40)36-25(29(41)32(33,34)35)18-22-10-6-4-7-11-22)26(23-12-8-5-9-13-23)19-39(28)30(42)24-14-16-37(3)17-15-24;/h4-17,19,21,25,28H,18,20H2,1-3H3;1H
• InChIKey: SYRLACPTJJOCEE-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 90.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.53
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide?

The IUPAC name of 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide (CID 22284477) is 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide.

What is the SMILES notation for 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide?

The canonical SMILES for 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide is CC(C)C1C(=O)N(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)C(c2ccccc2)=CN1C(=O)c1cc[n+](C)cc1.[I-].

What is the InChIKey of 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide?

The InChIKey is SYRLACPTJJOCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4.HI/c1-21(2)28-31(43)38(20-27(40)36-25(29(41)32(33,34)35)18-22-10-6-4-7-11-22)26(23-12-8-5-9-13-23)19-39(28)30(42)24-14-16-37(3)17-15-24;/h4-17,19,21,25,28H,18,20H2,1-3H3;1H.

What are the key properties of 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide?

2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide has a molecular weight of 720.53 g/mol, XLogP of 0.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide iodide is sourced from PubChem (CID 22284477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).