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

C21H15F6NO3 — CID 86343963

IUPAC3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2cccc(F)c2)c(F)c1
InChIInChI=1S/C21H15F6NO3/c22-13-2-1-3-14(10-13)28-7-6-15(21(25,26)27)18(28)11-31-20-16(23)8-12(9-17(20)24)4-5-19(29)30/h1-3,6-10H,4-5,11H2,(H,29,30)
InChIKeyHJFLCNKHMKXNTP-UHFFFAOYSA-N
MW443.34 g/mol
LogP5.51
Rot. Bonds7

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

3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 86343963) has the molecular formula C21H15F6NO3 and a molecular weight of 443.34 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
PubChem CID86343963
Molecular FormulaC21H15F6NO3
Molecular Weight443.34 g/mol
Exact Mass443.10
IUPAC Name3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2cccc(F)c2)c(F)c1
InChIInChI=1S/C21H15F6NO3/c22-13-2-1-3-14(10-13)28-7-6-15(21(25,26)27)18(28)11-31-20-16(23)8-12(9-17(20)24)4-5-19(29)30/h1-3,6-10H,4-5,11H2,(H,29,30)
InChIKeyHJFLCNKHMKXNTP-UHFFFAOYSA-N
XLogP5.51
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.51
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-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (CID 86343963) is 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2cccc(F)c2)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is HJFLCNKHMKXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO3/c22-13-2-1-3-14(10-13)28-7-6-15(21(25,26)27)18(28)11-31-20-16(23)8-12(9-17(20)24)4-5-19(29)30/h1-3,6-10H,4-5,11H2,(H,29,30).
What are the key properties of 3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 443.34 g/mol, XLogP of 5.51, 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-(3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 86343963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).