N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide

C33H34F3N3O5 — CID 150157905

About N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide

N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide (PubChem CID 150157905) has the molecular formula C33H34F3N3O5 and a molecular weight of 609.65 g/mol. Its IUPAC name is N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide
• PubChem CID: 150157905
• Molecular Formula: C33H34F3N3O5
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.25
• IUPAC Name: N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide
• SMILES: COc1cccc(C2=CN(C(=O)c3ccccc3)C(C(C)C)C(=O)N2C(Cc2ccccc2)C(O)(NC(C)=O)C(F)(F)F)c1
• InChI: InChI=1S/C33H34F3N3O5/c1-21(2)29-31(42)39(28(18-23-12-7-5-8-13-23)32(43,33(34,35)36)37-22(3)40)27(25-16-11-17-26(19-25)44-4)20-38(29)30(41)24-14-9-6-10-15-24/h5-17,19-21,28-29,43H,18H2,1-4H3,(H,37,40)
• InChIKey: FGQAKMIXXMYGTB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide (CID 150157905) is N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide.

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

The canonical SMILES for N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide is COc1cccc(C2=CN(C(=O)c3ccccc3)C(C(C)C)C(=O)N2C(Cc2ccccc2)C(O)(NC(C)=O)C(F)(F)F)c1.

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

The InChIKey is FGQAKMIXXMYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O5/c1-21(2)29-31(42)39(28(18-23-12-7-5-8-13-23)32(43,33(34,35)36)37-22(3)40)27(25-16-11-17-26(19-25)44-4)20-38(29)30(41)24-14-9-6-10-15-24/h5-17,19-21,28-29,43H,18H2,1-4H3,(H,37,40).

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

N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide has a molecular weight of 609.65 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 150157905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).