3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate

C20H15F3NO2- — CID 6974962

IUPAC3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
SMILESO=C([O-])CCc1ccc(-c2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)16-8-4-5-9-18(16)24-15(11-13-19(25)26)10-12-17(24)14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,25,26)/p-1
InChIKeyCSOCSHPBSIEBIU-UHFFFAOYSA-M
MW358.34 g/mol
LogP3.85
Rot. Bonds5

About 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate

3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate (PubChem CID 6974962) has the molecular formula C20H15F3NO2- and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
PubChem CID6974962
Molecular FormulaC20H15F3NO2-
Molecular Weight358.34 g/mol
Exact Mass358.11
IUPAC Name3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
SMILESO=C([O-])CCc1ccc(-c2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)16-8-4-5-9-18(16)24-15(11-13-19(25)26)10-12-17(24)14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,25,26)/p-1
InChIKeyCSOCSHPBSIEBIU-UHFFFAOYSA-M
XLogP3.85
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate?
The IUPAC name of 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate (CID 6974962) is 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate?
The canonical SMILES for 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate is O=C([O-])CCc1ccc(-c2ccccc2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate?
The InChIKey is CSOCSHPBSIEBIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16F3NO2/c21-20(22,23)16-8-4-5-9-18(16)24-15(11-13-19(25)26)10-12-17(24)14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,25,26)/p-1.
What are the key properties of 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate?
3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate has a molecular weight of 358.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate is sourced from PubChem (CID 6974962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).