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

C20H17F4N3O3 — CID 67975266

IUPAC3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1F)C(=O)O
InChIInChI=1S/C20H17F4N3O3/c1-19(2,18(28)29)10-30-15-6-4-11(7-13(15)21)14-5-3-12(8-25-14)17-26-9-16(27-17)20(22,23)24/h3-9H,10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyBMEHBYNMYNAXOX-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.79
Rot. Bonds6

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

3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 67975266) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID67975266
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1F)C(=O)O
InChIInChI=1S/C20H17F4N3O3/c1-19(2,18(28)29)10-30-15-6-4-11(7-13(15)21)14-5-3-12(8-25-14)17-26-9-16(27-17)20(22,23)24/h3-9H,10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyBMEHBYNMYNAXOX-UHFFFAOYSA-N
XLogP4.79
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid
CID 126752344
4-[5-(4-Fluoro-phenyl)-2-(4-methoxy-phenyl)-3H-imidazol-4-yl]-pyridine
CID 10215420
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
CID 25008421
3-[5-(3-Trifluoromethoxy-phenyl)-1H-imidazol-2-yl]-pyridine
CID 44345801
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 58725140
US9656959, Example 32
CID 67981754
3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxan-3-amine
CID 71523540
2-[4-[[5-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71572051
2-[4-[[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 89584863
2-[4-[[5-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 89584935
2,2-dimethyl-3-[4-methyl-5-[3-methyl-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyridin-2-yl]oxypropanoic acid
CID 57411099
3-[(5-{3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}-4-methylpyridin-2-yl)oxy]-2,2-dimethylpropanoic acid
CID 57411100

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid (CID 67975266) is 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1F)C(=O)O.
What is the InChIKey of 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is BMEHBYNMYNAXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-19(2,18(28)29)10-30-15-6-4-11(7-13(15)21)14-5-3-12(8-25-14)17-26-9-16(27-17)20(22,23)24/h3-9H,10H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 423.37 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67975266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).