2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide

C24H20Cl3F6NO2 — CID 147679196

About 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide

2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide (PubChem CID 147679196) has the molecular formula C24H20Cl3F6NO2 and a molecular weight of 574.78 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide
• PubChem CID: 147679196
• Molecular Formula: C24H20Cl3F6NO2
• Molecular Weight: 574.78 g/mol
• Exact Mass: 573.05
• IUPAC Name: 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide
• SMILES: CC(C)(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C24H20Cl3F6NO2/c1-22(2,21(36)34-12-23(28,29)30)11-19(35)14-6-3-13(4-7-14)5-8-16(24(31,32)33)15-9-17(25)20(27)18(26)10-15/h3-10,16H,11-12H2,1-2H3,(H,34,36)/b8-5+
• InChIKey: GOTSKYYEKRSZDA-VMPITWQZSA-N
• XLogP: 8.28
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide?

The IUPAC name of 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide (CID 147679196) is 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide.

What is the SMILES notation for 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide?

The canonical SMILES for 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide is CC(C)(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1)C(=O)NCC(F)(F)F.

What is the InChIKey of 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide?

The InChIKey is GOTSKYYEKRSZDA-VMPITWQZSA-N. The full InChI is InChI=1S/C24H20Cl3F6NO2/c1-22(2,21(36)34-12-23(28,29)30)11-19(35)14-6-3-13(4-7-14)5-8-16(24(31,32)33)15-9-17(25)20(27)18(26)10-15/h3-10,16H,11-12H2,1-2H3,(H,34,36)/b8-5+.

What are the key properties of 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide?

2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide has a molecular weight of 574.78 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide is sourced from PubChem (CID 147679196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).