2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide

C22H28F3NO3S — CID 44545963

IUPAC2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCC1(C)SC(=O)C=C1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H28F3NO3S/c1-3-4-5-6-7-10-13-21(2)18(14-20(28)30-21)29-15-19(27)26-17-12-9-8-11-16(17)22(23,24)25/h8-9,11-12,14H,3-7,10,13,15H2,1-2H3,(H,26,27)
InChIKeyVUUQCYYOOAUFKZ-UHFFFAOYSA-N
MW443.53 g/mol
LogP6.33
Rot. Bonds11

About 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide

2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 44545963) has the molecular formula C22H28F3NO3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID44545963
Molecular FormulaC22H28F3NO3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCC1(C)SC(=O)C=C1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H28F3NO3S/c1-3-4-5-6-7-10-13-21(2)18(14-20(28)30-21)29-15-19(27)26-17-12-9-8-11-16(17)22(23,24)25/h8-9,11-12,14H,3-7,10,13,15H2,1-2H3,(H,26,27)
InChIKeyVUUQCYYOOAUFKZ-UHFFFAOYSA-N
XLogP6.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108951939
2-(pentylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005975
2-(3,5-dimethoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7713877
2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1185791
N-[2-(trifluoromethyl)phenyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978103
2-(4-bromophenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1068388
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate
CID 8673210
2-(2,4,6-trichloro-3,5-dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 22778548
6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 17034207
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 29242975
3-[octyl-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]amino]-N-phenylpropanamide
CID 155547152
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide (CID 44545963) is 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide is CCCCCCCCC1(C)SC(=O)C=C1OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VUUQCYYOOAUFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO3S/c1-3-4-5-6-7-10-13-21(2)18(14-20(28)30-21)29-15-19(27)26-17-12-9-8-11-16(17)22(23,24)25/h8-9,11-12,14H,3-7,10,13,15H2,1-2H3,(H,26,27).
What are the key properties of 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 443.53 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 44545963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).