3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid

C20H15ClF3NO2 — CID 1016317

IUPAC3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3NO2/c21-17-9-6-15(12-16(17)20(22,23)24)25-14(8-11-19(26)27)7-10-18(25)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,26,27)
InChIKeyXOKRNWGMHPTGCF-UHFFFAOYSA-N
MW393.79 g/mol
LogP5.83
Rot. Bonds5

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

3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 1016317) has the molecular formula C20H15ClF3NO2 and a molecular weight of 393.79 g/mol. Its IUPAC name is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID1016317
Molecular FormulaC20H15ClF3NO2
Molecular Weight393.79 g/mol
Exact Mass393.07
IUPAC Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3NO2/c21-17-9-6-15(12-16(17)20(22,23)24)25-14(8-11-19(26)27)7-10-18(25)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,26,27)
InChIKeyXOKRNWGMHPTGCF-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

3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 1016312
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid
CID 18891643
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
CID 6974962
3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
CID 3936123
3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180877
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
CID 18891642
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 4135491

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid (CID 1016317) is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccccc2)n1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is XOKRNWGMHPTGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO2/c21-17-9-6-15(12-16(17)20(22,23)24)25-14(8-11-19(26)27)7-10-18(25)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,26,27).
What are the key properties of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-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-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1016317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).