4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C87H73F13N4O16S4 — CID 167672475

IUPAC4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc[nH]1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccc1F.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccn1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1C1=CC=C(C)C1
InChIInChI=1S/C23H21F3O4S.C22H17F4NO4S.C21H17F3N2O4S.C21H18F3NO4S/c1-3-15-6-7-17(22(27)28)12-21(15)31(29,30)13-18-11-19(23(24,25)26)8-9-20(18)16-5-4-14(2)10-16;1-2-13-5-6-14(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;1-2-13-4-5-14(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;1-2-13-5-6-14(20(26)27)11-19(13)30(28,29)12-15-10-16(21(22,23)24)7-8-17(15)18-4-3-9-25-18/h4-9,11-12H,3,10,13H2,1-2H3,(H,27,28);3-11H,2,12H2,1H3,(H,28,29);3-11H,2,12H2,1H3,(H,27,28);3-11,25H,2,12H2,1H3,(H,26,27)
InChIKeyUIBQVSPTHUOMLG-UHFFFAOYSA-N
MW1805.79 g/mol
LogP20.15
Rot. Bonds24

About 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167672475) has the molecular formula C87H73F13N4O16S4 and a molecular weight of 1805.79 g/mol. Its IUPAC name is 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167672475
Molecular FormulaC87H73F13N4O16S4
Molecular Weight1805.79 g/mol
Exact Mass1804.37
IUPAC Name4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc[nH]1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccc1F.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccn1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1C1=CC=C(C)C1
InChIInChI=1S/C23H21F3O4S.C22H17F4NO4S.C21H17F3N2O4S.C21H18F3NO4S/c1-3-15-6-7-17(22(27)28)12-21(15)31(29,30)13-18-11-19(23(24,25)26)8-9-20(18)16-5-4-14(2)10-16;1-2-13-5-6-14(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;1-2-13-4-5-14(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;1-2-13-5-6-14(20(26)27)11-19(13)30(28,29)12-15-10-16(21(22,23)24)7-8-17(15)18-4-3-9-25-18/h4-9,11-12H,3,10,13H2,1-2H3,(H,27,28);3-11H,2,12H2,1H3,(H,28,29);3-11H,2,12H2,1H3,(H,27,28);3-11,25H,2,12H2,1H3,(H,26,27)
InChIKeyUIBQVSPTHUOMLG-UHFFFAOYSA-N
XLogP20.15
TPSA340.22 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.79
LogP ≤ 520.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

4-[(3-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
CID 90004681
4-[(3-tert-butylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
CID 90004735
3-[[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167683102
3-[[5-cyano-4-fluoro-2-(3H-pyrrol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167622939

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167672475) is 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-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;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc[nH]1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccc1F.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ncccn1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1C1=CC=C(C)C1.
What is the InChIKey of 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is UIBQVSPTHUOMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4S.C22H17F4NO4S.C21H17F3N2O4S.C21H18F3NO4S/c1-3-15-6-7-17(22(27)28)12-21(15)31(29,30)13-18-11-19(23(24,25)26)8-9-20(18)16-5-4-14(2)10-16;1-2-13-5-6-14(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;1-2-13-4-5-14(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;1-2-13-5-6-14(20(26)27)11-19(13)30(28,29)12-15-10-16(21(22,23)24)7-8-17(15)18-4-3-9-25-18/h4-9,11-12H,3,10,13H2,1-2H3,(H,27,28);3-11H,2,12H2,1H3,(H,28,29);3-11H,2,12H2,1H3,(H,27,28);3-11,25H,2,12H2,1H3,(H,26,27).
What are the key properties of 4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1805.79 g/mol, XLogP of 20.15, 24 rotatable bonds, 5 hydrogen bond donors, and 15 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;4-ethyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyrimidin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167672475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).