2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide

C22H19Cl3F6N2S — CID 144653333

About 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide

2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide (PubChem CID 144653333) has the molecular formula C22H19Cl3F6N2S and a molecular weight of 563.82 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide
• PubChem CID: 144653333
• Molecular Formula: C22H19Cl3F6N2S
• Molecular Weight: 563.82 g/mol
• Exact Mass: 562.02
• IUPAC Name: 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide
• SMILES: Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1NC(C)C(=S)NCC(F)(F)F
• InChI: InChI=1S/C22H19Cl3F6N2S/c1-11-7-13(4-6-18(11)33-12(2)20(34)32-10-21(26,27)28)3-5-15(22(29,30)31)14-8-16(23)19(25)17(24)9-14/h3-9,12,15,33H,10H2,1-2H3,(H,32,34)/b5-3+
• InChIKey: XVPQDGVNPHWSEG-HWKANZROSA-N
• XLogP: 8.59
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.82
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide?

The IUPAC name of 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide (CID 144653333) is 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide.

What is the SMILES notation for 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide?

The canonical SMILES for 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide is Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1NC(C)C(=S)NCC(F)(F)F.

What is the InChIKey of 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide?

The InChIKey is XVPQDGVNPHWSEG-HWKANZROSA-N. The full InChI is InChI=1S/C22H19Cl3F6N2S/c1-11-7-13(4-6-18(11)33-12(2)20(34)32-10-21(26,27)28)3-5-15(22(29,30)31)14-8-16(23)19(25)17(24)9-14/h3-9,12,15,33H,10H2,1-2H3,(H,32,34)/b5-3+.

What are the key properties of 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide?

2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide has a molecular weight of 563.82 g/mol, XLogP of 8.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide is sourced from PubChem (CID 144653333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).