4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid

C20H16F3NO2 — CID 174799731

IUPAC4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCc1cccc(-n2cc(-c3ccccc3C)c(C(=O)O)c2C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO2/c1-12-6-5-8-14(10-12)24-11-16(15-9-4-3-7-13(15)2)17(19(25)26)18(24)20(21,22)23/h3-11H,1-2H3,(H,25,26)
InChIKeyVXOABCGTZTUBSX-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.48
Rot. Bonds3

About 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid

4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 174799731) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID174799731
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCc1cccc(-n2cc(-c3ccccc3C)c(C(=O)O)c2C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO2/c1-12-6-5-8-14(10-12)24-11-16(15-9-4-3-7-13(15)2)17(19(25)26)18(24)20(21,22)23/h3-11H,1-2H3,(H,25,26)
InChIKeyVXOABCGTZTUBSX-UHFFFAOYSA-N
XLogP5.48
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 174799731) is 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid is Cc1cccc(-n2cc(-c3ccccc3C)c(C(=O)O)c2C(F)(F)F)c1.
What is the InChIKey of 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is VXOABCGTZTUBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2/c1-12-6-5-8-14(10-12)24-11-16(15-9-4-3-7-13(15)2)17(19(25)26)18(24)20(21,22)23/h3-11H,1-2H3,(H,25,26).
What are the key properties of 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 359.35 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-1-(3-methylphenyl)-2-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 174799731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).