4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C21H17F3N2O4S — CID 167672476

IUPAC4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccn1
InChIInChI=1S/C21H17F3N2O4S/c1-2-13-4-5-14(20(27)28)11-18(13)31(29,30)12-15-10-16(21(22,23)24)6-7-17(15)19-25-8-3-9-26-19/h3-11H,2,12H2,1H3,(H,27,28)
InChIKeyYBNHWJHLLVAIKN-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.40
Rot. Bonds6

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

4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167672476) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167672476
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccn1
InChIInChI=1S/C21H17F3N2O4S/c1-2-13-4-5-14(20(27)28)11-18(13)31(29,30)12-15-10-16(21(22,23)24)6-7-17(15)19-25-8-3-9-26-19/h3-11H,2,12H2,1H3,(H,27,28)
InChIKeyYBNHWJHLLVAIKN-UHFFFAOYSA-N
XLogP4.40
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US11839613, Example 243
CID 156562541
6-(2-Methoxypyrimidin-5-yl)-9,10,10-trioxothioxanthene-1-carboxylic acid
CID 42628097
4-Methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
CID 39000676
3,4-Dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
CID 39000695
5-Methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]benzoic acid
CID 58415835
5-Fluoro-2-[[4-phenyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methylsulfanyl]benzoic acid
CID 69163872
2-[[3-[Pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]benzoic acid
CID 91124505
5-[4-(5-Fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
CID 134500650
4-[6-[2-(5-Fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380552
4-[4-[2-(4-Fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-2-yl]-2-methylsulfanylbenzoic acid
CID 135380868
3-Ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid
CID 142465548
2,5-Difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid
CID 147978188

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167672476) is 4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccn1.
What is the InChIKey of 4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is YBNHWJHLLVAIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-2-13-4-5-14(20(27)28)11-18(13)31(29,30)12-15-10-16(21(22,23)24)6-7-17(15)19-25-8-3-9-26-19/h3-11H,2,12H2,1H3,(H,27,28).
What are the key properties of 4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 450.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167672476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).