1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one

C32H42F3N3O5Si — CID 173224243

About 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one

1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one (PubChem CID 173224243) has the molecular formula C32H42F3N3O5Si and a molecular weight of 633.78 g/mol. Its IUPAC name is 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one.

Molecular Properties

• Compound Name: 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one
• PubChem CID: 173224243
• Molecular Formula: C32H42F3N3O5Si
• Molecular Weight: 633.78 g/mol
• Exact Mass: 633.28
• IUPAC Name: 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one
• SMILES: CC(=O)N1C=C(c2ccccc2)N(CC(=O)C(Cc2ccccc2)C(N)(O)C(F)(F)F)C(=O)C1C(CO[SiH](C)C)C(C)(C)C
• InChI: InChI=1S/C32H42F3N3O5Si/c1-21(39)37-18-26(23-15-11-8-12-16-23)38(29(41)28(37)25(30(2,3)4)20-43-44(5)6)19-27(40)24(31(36,42)32(33,34)35)17-22-13-9-7-10-14-22/h7-16,18,24-25,28,42,44H,17,19-20,36H2,1-6H3
• InChIKey: USEWOHWWKFFAFJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.78
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one?

The IUPAC name of 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one (CID 173224243) is 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one.

What is the SMILES notation for 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one?

The canonical SMILES for 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one is CC(=O)N1C=C(c2ccccc2)N(CC(=O)C(Cc2ccccc2)C(N)(O)C(F)(F)F)C(=O)C1C(CO[SiH](C)C)C(C)(C)C.

What is the InChIKey of 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one?

The InChIKey is USEWOHWWKFFAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N3O5Si/c1-21(39)37-18-26(23-15-11-8-12-16-23)38(29(41)28(37)25(30(2,3)4)20-43-44(5)6)19-27(40)24(31(36,42)32(33,34)35)17-22-13-9-7-10-14-22/h7-16,18,24-25,28,42,44H,17,19-20,36H2,1-6H3.

What are the key properties of 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one?

1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one has a molecular weight of 633.78 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-4-(4-amino-3-benzyl-5,5,5-trifluoro-4-hydroxy-2-oxopentyl)-2-(1-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-5-phenyl-2H-pyrazin-3-one is sourced from PubChem (CID 173224243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).