2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid

C24H24F3N3O3 — CID 67975258

IUPAC2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C4(C(F)(F)F)CCC4)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C24H24F3N3O3/c1-22(2,21(31)32)14-33-17-7-4-15(5-8-17)18-9-6-16(12-28-18)20-29-13-19(30-20)23(10-3-11-23)24(25,26)27/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyULAJGVBHXAGTDV-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.61
Rot. Bonds7

About 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid

2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (PubChem CID 67975258) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
PubChem CID67975258
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C4(C(F)(F)F)CCC4)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C24H24F3N3O3/c1-22(2,21(31)32)14-33-17-7-4-15(5-8-17)18-9-6-16(12-28-18)20-29-13-19(30-20)23(10-3-11-23)24(25,26)27/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyULAJGVBHXAGTDV-UHFFFAOYSA-N
XLogP5.61
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (CID 67975258) is 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3ncc(C4(C(F)(F)F)CCC4)[nH]3)cn2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The InChIKey is ULAJGVBHXAGTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-22(2,21(31)32)14-33-17-7-4-15(5-8-17)18-9-6-16(12-28-18)20-29-13-19(30-20)23(10-3-11-23)24(25,26)27/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid has a molecular weight of 459.47 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 67975258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).