N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C24H17Cl3F10N2O2 — CID 130236839

About N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 130236839) has the molecular formula C24H17Cl3F10N2O2 and a molecular weight of 661.75 g/mol. Its IUPAC name is N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130236839
• Molecular Formula: C24H17Cl3F10N2O2
• Molecular Weight: 661.75 g/mol
• Exact Mass: 660.02
• IUPAC Name: N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: CC(C)(NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C24H17Cl3F10N2O2/c1-21(2,20(41)38-9-22(29,30)31)39-19(40)12-4-3-10(5-14(12)24(35,36)37)17(28)8-13(23(32,33)34)11-6-15(25)18(27)16(26)7-11/h3-8,13H,9H2,1-2H3,(H,38,41)(H,39,40)/b17-8-
• InChIKey: DIJLQBZIMGNVOJ-IUXPMGMMSA-N
• XLogP: 8.51
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
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 N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 130236839) is N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is CC(C)(NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F.

What is the InChIKey of N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is DIJLQBZIMGNVOJ-IUXPMGMMSA-N. The full InChI is InChI=1S/C24H17Cl3F10N2O2/c1-21(2,20(41)38-9-22(29,30)31)39-19(40)12-4-3-10(5-14(12)24(35,36)37)17(28)8-13(23(32,33)34)11-6-15(25)18(27)16(26)7-11/h3-8,13H,9H2,1-2H3,(H,38,41)(H,39,40)/b17-8-.

What are the key properties of N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 661.75 g/mol, XLogP of 8.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).