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

C22H16F7NO3 — CID 86343792

IUPAC3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H16F7NO3/c23-14-3-5-15(6-4-14)30-10-9-17(21(24,25)26)19(30)12-33-16-7-1-13(2-8-20(31)32)18(11-16)22(27,28)29/h1,3-7,9-11H,2,8,12H2,(H,31,32)
InChIKeyGFTPHPGCEBWWJF-UHFFFAOYSA-N
MW475.36 g/mol
LogP6.25
Rot. Bonds7

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

3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 86343792) has the molecular formula C22H16F7NO3 and a molecular weight of 475.36 g/mol. Its IUPAC name is 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID86343792
Molecular FormulaC22H16F7NO3
Molecular Weight475.36 g/mol
Exact Mass475.10
IUPAC Name3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H16F7NO3/c23-14-3-5-15(6-4-14)30-10-9-17(21(24,25)26)19(30)12-33-16-7-1-13(2-8-20(31)32)18(11-16)22(27,28)29/h1,3-7,9-11H,2,8,12H2,(H,31,32)
InChIKeyGFTPHPGCEBWWJF-UHFFFAOYSA-N
XLogP6.25
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.36
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
Cyclohexanecarboxylic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 10667802
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
ethyl 1-(methylnitroso)-3-phenyl-6-(pyridin-2-ylmethoxy)-1H-indene-2-carboxylate
CID 11690159
3-(2-methyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 44439633
GPR120 Agonist 4
CID 85470884
3-[4-[[1-(4-Chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 86281121
3-[4-[[1-(4-Ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
CID 86281122
3-[3,5-Difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
CID 86281123
3-[4-[[1-(4-Chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 86281125
3-[4-[[1-(4-Chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 86294762
3-[3,5-Difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
CID 86343591

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (CID 86343792) is 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is GFTPHPGCEBWWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7NO3/c23-14-3-5-15(6-4-14)30-10-9-17(21(24,25)26)19(30)12-33-16-7-1-13(2-8-20(31)32)18(11-16)22(27,28)29/h1,3-7,9-11H,2,8,12H2,(H,31,32).
What are the key properties of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 475.36 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 86343792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).