2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide

C20H22F3NO7S — CID 123977262

IUPAC2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C20H22F3NO7S/c1-4-24(2)15(27)10-31-19-14(32(3,29)30)9-8-11(17(19)20(21,22)23)18(28)16-12(25)6-5-7-13(16)26/h8-9,16H,4-7,10H2,1-3H3
InChIKeyPBXNUMXJNKDKMG-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.09
Rot. Bonds7

About 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide

2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide (PubChem CID 123977262) has the molecular formula C20H22F3NO7S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
PubChem CID123977262
Molecular FormulaC20H22F3NO7S
Molecular Weight477.46 g/mol
Exact Mass477.11
IUPAC Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C20H22F3NO7S/c1-4-24(2)15(27)10-31-19-14(32(3,29)30)9-8-11(17(19)20(21,22)23)18(28)16-12(25)6-5-7-13(16)26/h8-9,16H,4-7,10H2,1-3H3
InChIKeyPBXNUMXJNKDKMG-UHFFFAOYSA-N
XLogP2.09
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide (CID 123977262) is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide is CCN(C)C(=O)COc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CCCC2=O)c1C(F)(F)F.
What is the InChIKey of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
The InChIKey is PBXNUMXJNKDKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO7S/c1-4-24(2)15(27)10-31-19-14(32(3,29)30)9-8-11(17(19)20(21,22)23)18(28)16-12(25)6-5-7-13(16)26/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide has a molecular weight of 477.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 123977262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).