4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C20H17F3N2O4S — CID 167546402

IUPAC4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-n1ccnc1
InChIInChI=1S/C20H17F3N2O4S/c1-2-13-3-4-14(19(26)27)10-18(13)30(28,29)11-15-9-16(20(21,22)23)5-6-17(15)25-8-7-24-12-25/h3-10,12H,2,11H2,1H3,(H,26,27)
InChIKeyQJXCNFPJEJJPLZ-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.13
Rot. Bonds6

About 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167546402) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167546402
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-n1ccnc1
InChIInChI=1S/C20H17F3N2O4S/c1-2-13-3-4-14(19(26)27)10-18(13)30(28,29)11-15-9-16(20(21,22)23)5-6-17(15)25-8-7-24-12-25/h3-10,12H,2,11H2,1H3,(H,26,27)
InChIKeyQJXCNFPJEJJPLZ-UHFFFAOYSA-N
XLogP4.13
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Imidazol-1-ylphenyl)-3-(trifluoromethyl)benzoic acid
CID 145979270
2-[[2-Butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylsulfanyl]benzoic acid
CID 9910243
4-[4-(2,4-difluorophenyl)-2-[(E)-2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid
CID 52918552
3,5-Difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid
CID 66739952
4-[[1-(3,4-Difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
CID 66740384
4-[4-(2,4-Difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid
CID 67117867
3-[4-[4-(2-Hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid
CID 90370818
Ethyl 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetate
CID 91663301
2-[1-[4-[4-(Hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-4-(trifluoromethyl)imidazol-2-yl]acetic acid
CID 117940603
3-Ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid
CID 118619597
2-Methyl-4-[3-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132164794
3-Ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid
CID 142465548

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167546402) is 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-n1ccnc1.
What is the InChIKey of 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is QJXCNFPJEJJPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-2-13-3-4-14(19(26)27)10-18(13)30(28,29)11-15-9-16(20(21,22)23)5-6-17(15)25-8-7-24-12-25/h3-10,12H,2,11H2,1H3,(H,26,27).
What are the key properties of 4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 438.43 g/mol, XLogP of 4.13, 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-imidazol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167546402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).