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

C22H21F3N2O5S — CID 135305277

IUPAC2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(N)=O)cc1.Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3NO2.C8H9NO3S/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h3-7H,1-2H3,(H,19,20);2-5H,1H3,(H2,9,10)
InChIKeyPPQGBVAJSWCFSO-UHFFFAOYSA-N
MW482.48 g/mol
LogP4.00
Rot. Bonds4

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

2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide (PubChem CID 135305277) has the molecular formula C22H21F3N2O5S and a molecular weight of 482.48 g/mol. Its IUPAC name is 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide
PubChem CID135305277
Molecular FormulaC22H21F3N2O5S
Molecular Weight482.48 g/mol
Exact Mass482.11
IUPAC Name2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(N)=O)cc1.Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3NO2.C8H9NO3S/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h3-7H,1-2H3,(H,19,20);2-5H,1H3,(H2,9,10)
InChIKeyPPQGBVAJSWCFSO-UHFFFAOYSA-N
XLogP4.00
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide
CID 135305299
N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807590
4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
CID 174531925
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808088
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841
2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 69123672
1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 141134013
2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807899
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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide?
The IUPAC name of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide (CID 135305277) is 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide.
What is the SMILES notation for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide?
The canonical SMILES for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(N)=O)cc1.Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide?
The InChIKey is PPQGBVAJSWCFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2.C8H9NO3S/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h3-7H,1-2H3,(H,19,20);2-5H,1H3,(H2,9,10).
What are the key properties of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide?
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide has a molecular weight of 482.48 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide is sourced from PubChem (CID 135305277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).