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

C20H18F3N3O3 — CID 57410854

IUPAC2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C20H18F3N3O3/c1-19(2,18(27)28)11-29-14-6-3-12(4-7-14)15-8-5-13(9-24-15)17-25-10-16(26-17)20(21,22)23/h3-10H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyXNFGGPIZVKKIAT-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.65
Rot. Bonds6

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

2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (PubChem CID 57410854) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
PubChem CID57410854
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C20H18F3N3O3/c1-19(2,18(27)28)11-29-14-6-3-12(4-7-14)15-8-5-13(9-24-15)17-25-10-16(26-17)20(21,22)23/h3-10H,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyXNFGGPIZVKKIAT-UHFFFAOYSA-N
XLogP4.65
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.65
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-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (CID 57410854) is 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The InChIKey is XNFGGPIZVKKIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-19(2,18(27)28)11-29-14-6-3-12(4-7-14)15-8-5-13(9-24-15)17-25-10-16(26-17)20(21,22)23/h3-10H,11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid has a molecular weight of 405.38 g/mol, XLogP of 4.65, 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-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 57410854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).