2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid

C21H20F3N3O3 — CID 57410984

IUPAC2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1
InChIInChI=1S/C21H20F3N3O3/c1-12-8-17(30-11-20(2,3)19(28)29)25-9-15(12)13-4-6-14(7-5-13)18-26-10-16(27-18)21(22,23)24/h4-10H,11H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHGXSDWBJGQHTOF-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.96
Rot. Bonds6

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

2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 57410984) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID57410984
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1
InChIInChI=1S/C21H20F3N3O3/c1-12-8-17(30-11-20(2,3)19(28)29)25-9-15(12)13-4-6-14(7-5-13)18-26-10-16(27-18)21(22,23)24/h4-10H,11H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHGXSDWBJGQHTOF-UHFFFAOYSA-N
XLogP4.96
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.96
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-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (CID 57410984) is 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is HGXSDWBJGQHTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-12-8-17(30-11-20(2,3)19(28)29)25-9-15(12)13-4-6-14(7-5-13)18-26-10-16(27-18)21(22,23)24/h4-10H,11H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 419.40 g/mol, XLogP of 4.96, 6 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-methyl-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 57410984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).