2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

C24H18F3NO2 — CID 69123672

IUPAC2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(-c2ccc3ccccc3c2)cc1C(F)(F)F
InChIInChI=1S/C24H18F3NO2/c1-14-11-20(23(29)30)15(2)28(14)22-10-9-19(13-21(22)24(25,26)27)18-8-7-16-5-3-4-6-17(16)12-18/h3-13H,1-2H3,(H,29,30)
InChIKeyWLALCKPMGUOMIW-UHFFFAOYSA-N
MW409.41 g/mol
LogP6.63
Rot. Bonds3

About 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 69123672) has the molecular formula C24H18F3NO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID69123672
Molecular FormulaC24H18F3NO2
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(-c2ccc3ccccc3c2)cc1C(F)(F)F
InChIInChI=1S/C24H18F3NO2/c1-14-11-20(23(29)30)15(2)28(14)22-10-9-19(13-21(22)24(25,26)27)18-8-7-16-5-3-4-6-17(16)12-18/h3-13H,1-2H3,(H,29,30)
InChIKeyWLALCKPMGUOMIW-UHFFFAOYSA-N
XLogP6.63
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69230086
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide
CID 135305299
1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123641
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide
CID 135305277
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
CID 174531925
N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808050
N-(2,2-diphenylpropyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808024
1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28968682

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (CID 69123672) is 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccc(-c2ccc3ccccc3c2)cc1C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is WLALCKPMGUOMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2/c1-14-11-20(23(29)30)15(2)28(14)22-10-9-19(13-21(22)24(25,26)27)18-8-7-16-5-3-4-6-17(16)12-18/h3-13H,1-2H3,(H,29,30).
What are the key properties of 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 409.41 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 69123672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).