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

C22H19F4NO3 — CID 86343964

IUPAC3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCc1c(C(F)(F)F)ccn1-c1ccc(F)cc1
InChIInChI=1S/C22H19F4NO3/c1-14-12-15(3-9-21(28)29)2-8-20(14)30-13-19-18(22(24,25)26)10-11-27(19)17-6-4-16(23)5-7-17/h2,4-8,10-12H,3,9,13H2,1H3,(H,28,29)
InChIKeyQHSOFHIZXRQDBL-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.54
Rot. Bonds7

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

3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid (PubChem CID 86343964) has the molecular formula C22H19F4NO3 and a molecular weight of 421.39 g/mol. Its IUPAC name is 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid
PubChem CID86343964
Molecular FormulaC22H19F4NO3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCc1c(C(F)(F)F)ccn1-c1ccc(F)cc1
InChIInChI=1S/C22H19F4NO3/c1-14-12-15(3-9-21(28)29)2-8-20(14)30-13-19-18(22(24,25)26)10-11-27(19)17-6-4-16(23)5-7-17/h2,4-8,10-12H,3,9,13H2,1H3,(H,28,29)
InChIKeyQHSOFHIZXRQDBL-UHFFFAOYSA-N
XLogP5.54
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[1-(4-ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
CID 86281122
3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90406893
ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90405892
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629
3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid
CID 175665772
ethane;1-[(4-fluorophenyl)methoxy]-2-methyl-4-(trifluoromethyl)benzene
CID 143034150
3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
CID 162702631
2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 118356602
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-[4-[(3-ethoxy-4-methylphenyl)methoxy]-3-fluorophenyl]propanoic acid
CID 23136391
3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 166453420

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid (CID 86343964) is 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1OCc1c(C(F)(F)F)ccn1-c1ccc(F)cc1.
What is the InChIKey of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid?
The InChIKey is QHSOFHIZXRQDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO3/c1-14-12-15(3-9-21(28)29)2-8-20(14)30-13-19-18(22(24,25)26)10-11-27(19)17-6-4-16(23)5-7-17/h2,4-8,10-12H,3,9,13H2,1H3,(H,28,29).
What are the key properties of 3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid?
3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid has a molecular weight of 421.39 g/mol, XLogP of 5.54, 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]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 86343964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).