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

C21H18F3NO3 — CID 1260834

IUPAC3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO3/c1-28-16-10-6-14(7-11-16)18-12-8-15(9-13-20(26)27)25(18)19-5-3-2-4-17(19)21(22,23)24/h2-8,10-12H,9,13H2,1H3,(H,26,27)
InChIKeyRUDNIOFFLPQNQV-UHFFFAOYSA-N
MW389.37 g/mol
LogP5.19
Rot. Bonds6

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

3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 1260834) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID1260834
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO3/c1-28-16-10-6-14(7-11-16)18-12-8-15(9-13-20(26)27)25(18)19-5-3-2-4-17(19)21(22,23)24/h2-8,10-12H,9,13H2,1H3,(H,26,27)
InChIKeyRUDNIOFFLPQNQV-UHFFFAOYSA-N
XLogP5.19
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.19
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid (CID 1260834) is 3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is RUDNIOFFLPQNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-28-16-10-6-14(7-11-16)18-12-8-15(9-13-20(26)27)25(18)19-5-3-2-4-17(19)21(22,23)24/h2-8,10-12H,9,13H2,1H3,(H,26,27).
What are the key properties of 3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 389.37 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1260834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).