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

C22H18F5NO3 — CID 86281123

IUPAC3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C22H18F5NO3/c1-13-2-5-15(6-3-13)28-9-8-16(22(25,26)27)19(28)12-31-21-17(23)10-14(11-18(21)24)4-7-20(29)30/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,29,30)
InChIKeyDBHUIMTWFHXCLC-UHFFFAOYSA-N
MW439.38 g/mol
LogP5.68
Rot. Bonds7

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

3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 86281123) has the molecular formula C22H18F5NO3 and a molecular weight of 439.38 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
PubChem CID86281123
Molecular FormulaC22H18F5NO3
Molecular Weight439.38 g/mol
Exact Mass439.12
IUPAC Name3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C22H18F5NO3/c1-13-2-5-15(6-3-13)28-9-8-16(22(25,26)27)19(28)12-31-21-17(23)10-14(11-18(21)24)4-7-20(29)30/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,29,30)
InChIKeyDBHUIMTWFHXCLC-UHFFFAOYSA-N
XLogP5.68
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.68
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-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (CID 86281123) is 3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1.
What is the InChIKey of 3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is DBHUIMTWFHXCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO3/c1-13-2-5-15(6-3-13)28-9-8-16(22(25,26)27)19(28)12-31-21-17(23)10-14(11-18(21)24)4-7-20(29)30/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,29,30).
What are the key properties of 3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 439.38 g/mol, XLogP of 5.68, 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-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 86281123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).