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

C22H21F3N2O4 — CID 135305299

IUPAC2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide
SMILESCOc1cccc(C(N)=O)c1.Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3NO2.C8H9NO2/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;1-11-7-4-2-3-6(5-7)8(9)10/h3-7H,1-2H3,(H,19,20);2-5H,1H3,(H2,9,10)
InChIKeyOOKSKYYVCCVQTM-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.61
Rot. Bonds4

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

2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide (PubChem CID 135305299) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide.

Molecular Properties

Compound Name2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide
PubChem CID135305299
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide
SMILESCOc1cccc(C(N)=O)c1.Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3NO2.C8H9NO2/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;1-11-7-4-2-3-6(5-7)8(9)10/h3-7H,1-2H3,(H,19,20);2-5H,1H3,(H2,9,10)
InChIKeyOOKSKYYVCCVQTM-UHFFFAOYSA-N
XLogP4.61
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;4-methylsulfonylbenzamide
CID 135305277
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-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123641
4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
CID 174531925
N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807758
3-[2-(trifluoromethyl)phenoxy]benzamide
CID 133055658
N-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807797
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-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69230086

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide?
The IUPAC name of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide (CID 135305299) is 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide.
What is the SMILES notation for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide?
The canonical SMILES for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide is COc1cccc(C(N)=O)c1.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;3-methoxybenzamide?
The InChIKey is OOKSKYYVCCVQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2.C8H9NO2/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;1-11-7-4-2-3-6(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;3-methoxybenzamide?
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide has a molecular weight of 434.41 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;3-methoxybenzamide is sourced from PubChem (CID 135305299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).