methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate

C26H20F3NO3 — CID 166447882

IUPACmethyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F3NO3/c1-33-25(32)23-21(18-8-4-2-5-9-18)22(19-10-6-3-7-11-19)24(31)30(23)16-17-12-14-20(15-13-17)26(27,28)29/h2-15,23H,16H2,1H3
InChIKeyXIUCDAVUFXPLTK-UHFFFAOYSA-N
MW451.44 g/mol
LogP5.20
Rot. Bonds5

About methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate

methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate (PubChem CID 166447882) has the molecular formula C26H20F3NO3 and a molecular weight of 451.44 g/mol. Its IUPAC name is methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate
PubChem CID166447882
Molecular FormulaC26H20F3NO3
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Namemethyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F3NO3/c1-33-25(32)23-21(18-8-4-2-5-9-18)22(19-10-6-3-7-11-19)24(31)30(23)16-17-12-14-20(15-13-17)26(27,28)29/h2-15,23H,16H2,1H3
InChIKeyXIUCDAVUFXPLTK-UHFFFAOYSA-N
XLogP5.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate (CID 166447882) is methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate is COC(=O)C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate?
The InChIKey is XIUCDAVUFXPLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3/c1-33-25(32)23-21(18-8-4-2-5-9-18)22(19-10-6-3-7-11-19)24(31)30(23)16-17-12-14-20(15-13-17)26(27,28)29/h2-15,23H,16H2,1H3.
What are the key properties of methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate?
methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 166447882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).