ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

C21H18F3NO2 — CID 10156182

IUPACethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C21H18F3NO2/c1-3-27-20(26)18-12-14(2)25(19(18)15-8-5-4-6-9-15)17-11-7-10-16(13-17)21(22,23)24/h4-13H,3H2,1-2H3
InChIKeyZKROBRVVXKQRHH-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.65
Rot. Bonds4

About ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (PubChem CID 10156182) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
PubChem CID10156182
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Nameethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C21H18F3NO2/c1-3-27-20(26)18-12-14(2)25(19(18)15-8-5-4-6-9-15)17-11-7-10-16(13-17)21(22,23)24/h4-13H,3H2,1-2H3
InChIKeyZKROBRVVXKQRHH-UHFFFAOYSA-N
XLogP5.65
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (CID 10156182) is ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is ZKROBRVVXKQRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-3-27-20(26)18-12-14(2)25(19(18)15-8-5-4-6-9-15)17-11-7-10-16(13-17)21(22,23)24/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 10156182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).