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

C21H19F4N3O3 — CID 57411100

IUPAC3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(F)c1
InChIInChI=1S/C21H19F4N3O3/c1-11-6-17(31-10-20(2,3)19(29)30)26-8-14(11)12-4-5-13(15(22)7-12)18-27-9-16(28-18)21(23,24)25/h4-9H,10H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyHDVKCIDNPJBVME-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.09
Rot. Bonds6

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

3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 57411100) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID57411100
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(F)c1
InChIInChI=1S/C21H19F4N3O3/c1-11-6-17(31-10-20(2,3)19(29)30)26-8-14(11)12-4-5-13(15(22)7-12)18-27-9-16(28-18)21(23,24)25/h4-9H,10H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyHDVKCIDNPJBVME-UHFFFAOYSA-N
XLogP5.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 57411100) is 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(F)c1.
What is the InChIKey of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is HDVKCIDNPJBVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-11-6-17(31-10-20(2,3)19(29)30)26-8-14(11)12-4-5-13(15(22)7-12)18-27-9-16(28-18)21(23,24)25/h4-9H,10H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 437.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 57411100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).