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

C21H14F7NO3 — CID 86343594

IUPAC3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C21H14F7NO3/c22-12-2-3-17(14(23)9-12)29-6-5-13(21(26,27)28)18(29)10-32-20-15(24)7-11(8-16(20)25)1-4-19(30)31/h2-3,5-9H,1,4,10H2,(H,30,31)
InChIKeyNIFBQQGEBZISQK-UHFFFAOYSA-N
MW461.33 g/mol
LogP5.65
Rot. Bonds7

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

3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 86343594) has the molecular formula C21H14F7NO3 and a molecular weight of 461.33 g/mol. Its IUPAC name is 3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID86343594
Molecular FormulaC21H14F7NO3
Molecular Weight461.33 g/mol
Exact Mass461.09
IUPAC Name3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C21H14F7NO3/c22-12-2-3-17(14(23)9-12)29-6-5-13(21(26,27)28)18(29)10-32-20-15(24)7-11(8-16(20)25)1-4-19(30)31/h2-3,5-9H,1,4,10H2,(H,30,31)
InChIKeyNIFBQQGEBZISQK-UHFFFAOYSA-N
XLogP5.65
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.33
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 86343594) is 3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2F)c(F)c1.
What is the InChIKey of 3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is NIFBQQGEBZISQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7NO3/c22-12-2-3-17(14(23)9-12)29-6-5-13(21(26,27)28)18(29)10-32-20-15(24)7-11(8-16(20)25)1-4-19(30)31/h2-3,5-9H,1,4,10H2,(H,30,31).
What are the key properties of 3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 461.33 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2,4-difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 86343594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).