ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate

C20H16F3NO2 — CID 134834275

IUPACethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H16F3NO2/c1-2-26-19(25)16-13-17(14-9-5-3-6-10-14)24(18(16)20(21,22)23)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeySIZASGFLCWPVGD-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.34
Rot. Bonds4

About ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate

ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 134834275) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID134834275
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Nameethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H16F3NO2/c1-2-26-19(25)16-13-17(14-9-5-3-6-10-14)24(18(16)20(21,22)23)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeySIZASGFLCWPVGD-UHFFFAOYSA-N
XLogP5.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate
CID 139181936
ethyl 2-methyl-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-phenylpyrrole-3-carboxylate
CID 11247902
ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
CID 3322551
ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
CID 3322552
ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
CID 163830402
methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 154495872
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
CID 4621410

Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate (CID 134834275) is ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is SIZASGFLCWPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2/c1-2-26-19(25)16-13-17(14-9-5-3-6-10-14)24(18(16)20(21,22)23)15-11-7-4-8-12-15/h3-13H,2H2,1H3.
What are the key properties of ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 134834275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).