4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C23H20Cl2F3NO3 — CID 159265661

About 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 159265661) has the molecular formula C23H20Cl2F3NO3 and a molecular weight of 486.32 g/mol. Its IUPAC name is 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 159265661
• Molecular Formula: C23H20Cl2F3NO3
• Molecular Weight: 486.32 g/mol
• Exact Mass: 485.08
• IUPAC Name: 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC(=CC(=O)c1ccc(C(=O)CCC(=O)NCC(F)(F)F)c(C)c1)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C23H20Cl2F3NO3/c1-13(16-9-17(24)11-18(25)10-16)8-21(31)15-3-4-19(14(2)7-15)20(30)5-6-22(32)29-12-23(26,27)28/h3-4,7-11H,5-6,12H2,1-2H3,(H,29,32)
• InChIKey: KXBIRQMTNQSNES-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.32
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 159265661) is 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is CC(=CC(=O)c1ccc(C(=O)CCC(=O)NCC(F)(F)F)c(C)c1)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is KXBIRQMTNQSNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3NO3/c1-13(16-9-17(24)11-18(25)10-16)8-21(31)15-3-4-19(14(2)7-15)20(30)5-6-22(32)29-12-23(26,27)28/h3-4,7-11H,5-6,12H2,1-2H3,(H,29,32).

What are the key properties of 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 486.32 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 159265661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).