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

C23H24F3N3O3 — CID 57410855

IUPAC2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H24F3N3O3/c1-21(2,20(30)31)13-32-16-8-5-14(6-9-16)17-10-7-15(11-27-17)19-28-12-18(29-19)22(3,4)23(24,25)26/h5-12H,13H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyILSVZCVSEXGEDN-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.47
Rot. Bonds7

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

2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (PubChem CID 57410855) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
PubChem CID57410855
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H24F3N3O3/c1-21(2,20(30)31)13-32-16-8-5-14(6-9-16)17-10-7-15(11-27-17)19-28-12-18(29-19)22(3,4)23(24,25)26/h5-12H,13H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyILSVZCVSEXGEDN-UHFFFAOYSA-N
XLogP5.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.47
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-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (CID 57410855) is 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The InChIKey is ILSVZCVSEXGEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-21(2,20(30)31)13-32-16-8-5-14(6-9-16)17-10-7-15(11-27-17)19-28-12-18(29-19)22(3,4)23(24,25)26/h5-12H,13H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid has a molecular weight of 447.46 g/mol, XLogP of 5.47, 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-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 57410855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).