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

C22H18F3NO4S — CID 167543319

IUPAC4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C22H18F3NO4S/c1-2-14-5-6-15(21(27)28)11-20(14)31(29,30)13-17-10-18(22(23,24)25)7-8-19(17)16-4-3-9-26-12-16/h3-12H,2,13H2,1H3,(H,27,28)
InChIKeyCOLHATYTDONDAJ-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.00
Rot. Bonds6

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

4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167543319) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167543319
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C22H18F3NO4S/c1-2-14-5-6-15(21(27)28)11-20(14)31(29,30)13-17-10-18(22(23,24)25)7-8-19(17)16-4-3-9-26-12-16/h3-12H,2,13H2,1H3,(H,27,28)
InChIKeyCOLHATYTDONDAJ-UHFFFAOYSA-N
XLogP5.00
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
3-Pyridin-4-yl-5-(thiomorpholin-4-ylsulfonyl)benzoic acid
CID 56862335
3-(Azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid
CID 56865261
3-(Azepan-1-ylsulfonyl)-5-(3-fluoropyridin-4-yl)benzoic acid
CID 56867259
3-(Azepan-1-ylsulfonyl)-5-pyridin-4-ylbenzoic acid
CID 56879338
3-[(4-Methylpiperazin-1-yl)sulfonyl]-5-pyridin-4-ylbenzoic acid
CID 56867596
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 2826311
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167543319) is 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cccnc1.
What is the InChIKey of 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is COLHATYTDONDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c1-2-14-5-6-15(21(27)28)11-20(14)31(29,30)13-17-10-18(22(23,24)25)7-8-19(17)16-4-3-9-26-12-16/h3-12H,2,13H2,1H3,(H,27,28).
What are the key properties of 4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 449.45 g/mol, XLogP of 5.00, 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-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167543319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).