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

C20H16F3NO2 — CID 134834276

IUPACethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H16F3NO2/c1-2-26-19(25)16-13-17(20(21,22)23)24(15-11-7-4-8-12-15)18(16)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyUBCORKPEGSZJFS-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.34
Rot. Bonds4

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

ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 134834276) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID134834276
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Nameethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H16F3NO2/c1-2-26-19(25)16-13-17(20(21,22)23)24(15-11-7-4-8-12-15)18(16)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyUBCORKPEGSZJFS-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate (CID 134834276) is ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(C(F)(F)F)n(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is UBCORKPEGSZJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2/c1-2-26-19(25)16-13-17(20(21,22)23)24(15-11-7-4-8-12-15)18(16)14-9-5-3-6-10-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate?
ethyl 1,2-diphenyl-5-(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 1,2-diphenyl-5-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 134834276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).