4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid

C23H21F3N2O3 — CID 174531925

IUPAC4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O3/c1-14-13-18(15(2)28(14)20-6-4-3-5-19(20)23(24,25)26)21(29)27-12-11-16-7-9-17(10-8-16)22(30)31/h3-10,13H,11-12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyNQURSLKZEGMPBW-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid

4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 174531925) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID174531925
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O3/c1-14-13-18(15(2)28(14)20-6-4-3-5-19(20)23(24,25)26)21(29)27-12-11-16-7-9-17(10-8-16)22(30)31/h3-10,13H,11-12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyNQURSLKZEGMPBW-UHFFFAOYSA-N
XLogP4.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11561076
2,5-dimethyl-N-(2-thiophen-2-ylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807847
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
N-(2,2-diphenylpropyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808024
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841
N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808050
N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807758
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide
CID 135305277
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808047

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid (CID 174531925) is 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid is Cc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is NQURSLKZEGMPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-14-13-18(15(2)28(14)20-6-4-3-5-19(20)23(24,25)26)21(29)27-12-11-16-7-9-17(10-8-16)22(30)31/h3-10,13H,11-12H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid?
4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 430.43 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 174531925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).