4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C22H17F4NO4S — CID 167534644

IUPAC4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccc1F
InChIInChI=1S/C22H17F4NO4S/c1-2-13-5-6-14(21(28)29)11-19(13)32(30,31)12-15-10-16(22(24,25)26)7-8-17(15)20-18(23)4-3-9-27-20/h3-11H,2,12H2,1H3,(H,28,29)
InChIKeyAKIMKWFTFPTJCZ-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.14
Rot. Bonds6

About 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167534644) has the molecular formula C22H17F4NO4S and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167534644
Molecular FormulaC22H17F4NO4S
Molecular Weight467.44 g/mol
Exact Mass467.08
IUPAC Name4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccc1F
InChIInChI=1S/C22H17F4NO4S/c1-2-13-5-6-14(21(28)29)11-19(13)32(30,31)12-15-10-16(22(24,25)26)7-8-17(15)20-18(23)4-3-9-27-20/h3-11H,2,12H2,1H3,(H,28,29)
InChIKeyAKIMKWFTFPTJCZ-UHFFFAOYSA-N
XLogP5.14
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

[6-Fluoro-4-(5-methanesulfonyl-pyridin-2-yl)-3-methyl-naphthalen-2-yl]acetic acid
CID 71711649
US10266493, Example 2VV
CID 54765492
US10266493, Example 2HHH
CID 54765831
5-[1-[3-(Trifluoromethyl)phenyl]ethylsulfinyl]pyridine-2-carboxylic acid
CID 12457926
3-Pyridin-4-yl-5-(thiomorpholin-4-ylsulfonyl)benzoic acid
CID 56862335
2'-Fluoro-5-{[(pyridin-2-yl)methyl]sulfamoyl}-[1,1'-biphenyl]-3-carboxylic acid
CID 56877985
3-(Isoquinolin-1-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
CID 17569365
Methyl 2-fluoro-5-methylsulfonyl-4-pyridin-2-ylbenzoate
CID 18919979
Methyl 5-methylsulfonyl-4-pyridin-3-yl-2-(trifluoromethyl)benzoate
CID 18920001
Methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
CID 18920021
Methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
CID 18920089
Methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
CID 18920094

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167534644) is 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccc1F.
What is the InChIKey of 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is AKIMKWFTFPTJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO4S/c1-2-13-5-6-14(21(28)29)11-19(13)32(30,31)12-15-10-16(22(24,25)26)7-8-17(15)20-18(23)4-3-9-27-20/h3-11H,2,12H2,1H3,(H,28,29).
What are the key properties of 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 467.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167534644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).