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

C21H16F5NO3 — CID 90405670

IUPAC3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccccc2)c(F)c1
InChIInChI=1S/C21H16F5NO3/c22-16-10-13(6-7-19(28)29)11-17(23)20(16)30-12-18-15(21(24,25)26)8-9-27(18)14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H,28,29)
InChIKeyWOBLZJGHTCKJLU-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.37
Rot. Bonds7

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

3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 90405670) has the molecular formula C21H16F5NO3 and a molecular weight of 425.35 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
PubChem CID90405670
Molecular FormulaC21H16F5NO3
Molecular Weight425.35 g/mol
Exact Mass425.11
IUPAC Name3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccccc2)c(F)c1
InChIInChI=1S/C21H16F5NO3/c22-16-10-13(6-7-19(28)29)11-17(23)20(16)30-12-18-15(21(24,25)26)8-9-27(18)14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H,28,29)
InChIKeyWOBLZJGHTCKJLU-UHFFFAOYSA-N
XLogP5.37
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (CID 90405670) is 3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccccc2)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WOBLZJGHTCKJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO3/c22-16-10-13(6-7-19(28)29)11-17(23)20(16)30-12-18-15(21(24,25)26)8-9-27(18)14-4-2-1-3-5-14/h1-5,8-11H,6-7,12H2,(H,28,29).
What are the key properties of 3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 425.35 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90405670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).