2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C22H17Cl3F6N2OS — CID 90226607

IUPAC2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=S)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C22H17Cl3F6N2OS/c1-11-6-12(2-4-14(11)20(35)32-9-18(34)33-10-21(26,27)28)3-5-15(22(29,30)31)13-7-16(23)19(25)17(24)8-13/h2-8,15H,9-10H2,1H3,(H,32,35)(H,33,34)/b5-3+
InChIKeyOYLPUOKRUBYRDP-HWKANZROSA-N
MW577.80 g/mol
LogP7.26
Rot. Bonds7

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

2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 90226607) has the molecular formula C22H17Cl3F6N2OS and a molecular weight of 577.80 g/mol. Its IUPAC name is 2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID90226607
Molecular FormulaC22H17Cl3F6N2OS
Molecular Weight577.80 g/mol
Exact Mass576.00
IUPAC Name2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=S)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C22H17Cl3F6N2OS/c1-11-6-12(2-4-14(11)20(35)32-9-18(34)33-10-21(26,27)28)3-5-15(22(29,30)31)13-7-16(23)19(25)17(24)8-13/h2-8,15H,9-10H2,1H3,(H,32,35)(H,33,34)/b5-3+
InChIKeyOYLPUOKRUBYRDP-HWKANZROSA-N
XLogP7.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.80
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 90226607) is 2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=S)NCC(=O)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]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OYLPUOKRUBYRDP-HWKANZROSA-N. The full InChI is InChI=1S/C22H17Cl3F6N2OS/c1-11-6-12(2-4-14(11)20(35)32-9-18(34)33-10-21(26,27)28)3-5-15(22(29,30)31)13-7-16(23)19(25)17(24)8-13/h2-8,15H,9-10H2,1H3,(H,32,35)(H,33,34)/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]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 577.80 g/mol, XLogP of 7.26, 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]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 90226607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).