2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid

C21H18F3NO4S — CID 11328054

IUPAC2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO4S/c1-13-15(12-20(26)27)11-19(14-3-9-18(10-4-14)30(2,28)29)25(13)17-7-5-16(6-8-17)21(22,23)24/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeyZCWAZNWWNGEPCM-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.50
Rot. Bonds5

About 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid

2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid (PubChem CID 11328054) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid
PubChem CID11328054
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO4S/c1-13-15(12-20(26)27)11-19(14-3-9-18(10-4-14)30(2,28)29)25(13)17-7-5-16(6-8-17)21(22,23)24/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeyZCWAZNWWNGEPCM-UHFFFAOYSA-N
XLogP4.50
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid (CID 11328054) is 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid is Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid?
The InChIKey is ZCWAZNWWNGEPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-13-15(12-20(26)27)11-19(14-3-9-18(10-4-14)30(2,28)29)25(13)17-7-5-16(6-8-17)21(22,23)24/h3-11H,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid?
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid has a molecular weight of 437.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid is sourced from PubChem (CID 11328054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).