2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide

C22H26F3NO7S — CID 123259400

IUPAC2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1c(S(=O)(=O)CC)ccc(C(=O)C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C22H26F3NO7S/c1-4-26(5-2)17(29)12-33-21-16(34(31,32)6-3)11-10-13(19(21)22(23,24)25)20(30)18-14(27)8-7-9-15(18)28/h10-11,18H,4-9,12H2,1-3H3
InChIKeyYUANDMFUZIQZJC-UHFFFAOYSA-N
MW505.51 g/mol
LogP2.87
Rot. Bonds9

About 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide

2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide (PubChem CID 123259400) has the molecular formula C22H26F3NO7S and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
PubChem CID123259400
Molecular FormulaC22H26F3NO7S
Molecular Weight505.51 g/mol
Exact Mass505.14
IUPAC Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1c(S(=O)(=O)CC)ccc(C(=O)C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C22H26F3NO7S/c1-4-26(5-2)17(29)12-33-21-16(34(31,32)6-3)11-10-13(19(21)22(23,24)25)20(30)18-14(27)8-7-9-15(18)28/h10-11,18H,4-9,12H2,1-3H3
InChIKeyYUANDMFUZIQZJC-UHFFFAOYSA-N
XLogP2.87
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 52.87
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-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide (CID 123259400) is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1c(S(=O)(=O)CC)ccc(C(=O)C2C(=O)CCCC2=O)c1C(F)(F)F.
What is the InChIKey of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide?
The InChIKey is YUANDMFUZIQZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO7S/c1-4-26(5-2)17(29)12-33-21-16(34(31,32)6-3)11-10-13(19(21)22(23,24)25)20(30)18-14(27)8-7-9-15(18)28/h10-11,18H,4-9,12H2,1-3H3.
What are the key properties of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide?
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide has a molecular weight of 505.51 g/mol, XLogP of 2.87, 9 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-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 123259400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).