2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide

C26H26F3N3O4 — CID 87979021

About 2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide

2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 87979021) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
• PubChem CID: 87979021
• Molecular Formula: C26H26F3N3O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
• SMILES: CC(C)[C@H]1C(=O)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)F)C(c2ccccc2)=CN1C=O
• InChI: InChI=1S/C26H26F3N3O4/c1-17(2)23-25(36)32(21(14-31(23)16-33)19-11-7-4-8-12-19)15-22(34)30-20(24(35)26(27,28)29)13-18-9-5-3-6-10-18/h3-12,14,16-17,20,23H,13,15H2,1-2H3,(H,30,34)/t20-,23-/m0/s1
• InChIKey: VESWOGSIMISTDL-REWPJTCUSA-N
• XLogP: 3.17
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide (CID 87979021) is 2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide.

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

The canonical SMILES for 2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide is CC(C)[C@H]1C(=O)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)F)C(c2ccccc2)=CN1C=O.

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

The InChIKey is VESWOGSIMISTDL-REWPJTCUSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-17(2)23-25(36)32(21(14-31(23)16-33)19-11-7-4-8-12-19)15-22(34)30-20(24(35)26(27,28)29)13-18-9-5-3-6-10-18/h3-12,14,16-17,20,23H,13,15H2,1-2H3,(H,30,34)/t20-,23-/m0/s1.

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

2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 501.51 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 87979021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).