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

C23H18F3NO4S — CID 167601334

IUPAC4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccccn2)c1
InChIInChI=1S/C23H18F3NO4S/c24-23(25,26)17-7-9-18(20-3-1-2-10-27-20)16(11-17)13-32(30,31)21-12-15(22(28)29)6-8-19(21)14-4-5-14/h1-3,6-12,14H,4-5,13H2,(H,28,29)
InChIKeyMTQVWGOGYVBZAF-UHFFFAOYSA-N
MW461.46 g/mol
LogP5.32
Rot. Bonds6

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

4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167601334) has the molecular formula C23H18F3NO4S and a molecular weight of 461.46 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167601334
Molecular FormulaC23H18F3NO4S
Molecular Weight461.46 g/mol
Exact Mass461.09
IUPAC Name4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccccn2)c1
InChIInChI=1S/C23H18F3NO4S/c24-23(25,26)17-7-9-18(20-3-1-2-10-27-20)16(11-17)13-32(30,31)21-12-15(22(28)29)6-8-19(21)14-4-5-14/h1-3,6-12,14H,4-5,13H2,(H,28,29)
InChIKeyMTQVWGOGYVBZAF-UHFFFAOYSA-N
XLogP5.32
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-cyclopropyl-3-[[2-pyridin-2-yl-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
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-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
CID 18920089
Methyl 2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
CID 18920094
2,3-Dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridin-3-yl]sulfamoyl]benzoic acid
CID 24877164
2-Methyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3-pyridinyl]sulfamoyl]benzoic acid
CID 24877166
5-(2,4-Difluorophenyl)-2-[2-(pyridine-3-carbonylsulfanyl)ethylsulfanyl]benzoic acid
CID 44621846
5-(alpha-Carboxy-m-trifluoromethylbenzylmercapto)-pyridine-2-carboxylic acid
CID 53888001

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167601334) is 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccccn2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is MTQVWGOGYVBZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4S/c24-23(25,26)17-7-9-18(20-3-1-2-10-27-20)16(11-17)13-32(30,31)21-12-15(22(28)29)6-8-19(21)14-4-5-14/h1-3,6-12,14H,4-5,13H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 461.46 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167601334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).