3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid

C20H15ClF3NO2 — CID 1261975

IUPAC3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3NO2/c21-15-6-4-13(5-7-15)18-10-8-16(9-11-19(26)27)25(18)17-3-1-2-14(12-17)20(22,23)24/h1-8,10,12H,9,11H2,(H,26,27)
InChIKeyVFEPAYQAMPXWKH-UHFFFAOYSA-N
MW393.79 g/mol
LogP5.83
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid

3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 1261975) has the molecular formula C20H15ClF3NO2 and a molecular weight of 393.79 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID1261975
Molecular FormulaC20H15ClF3NO2
Molecular Weight393.79 g/mol
Exact Mass393.07
IUPAC Name3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3NO2/c21-15-6-4-13(5-7-15)18-10-8-16(9-11-19(26)27)25(18)17-3-1-2-14(12-17)20(22,23)24/h1-8,10,12H,9,11H2,(H,26,27)
InChIKeyVFEPAYQAMPXWKH-UHFFFAOYSA-N
XLogP5.83
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.79
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid (CID 1261975) is 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is VFEPAYQAMPXWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO2/c21-15-6-4-13(5-7-15)18-10-8-16(9-11-19(26)27)25(18)17-3-1-2-14(12-17)20(22,23)24/h1-8,10,12H,9,11H2,(H,26,27).
What are the key properties of 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 393.79 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1261975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).