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

C20H18F4N4O3 — CID 118030419

IUPAC3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2n[nH]c(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C20H18F4N4O3/c1-10-6-15(31-9-19(2,3)18(29)30)25-8-13(10)11-4-5-12(14(21)7-11)16-26-17(28-27-16)20(22,23)24/h4-8H,9H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyPLSHUMJVZGYAHN-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.49
Rot. Bonds6

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

3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030419) has the molecular formula C20H18F4N4O3 and a molecular weight of 438.38 g/mol. Its IUPAC name is 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030419
Molecular FormulaC20H18F4N4O3
Molecular Weight438.38 g/mol
Exact Mass438.13
IUPAC Name3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2n[nH]c(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C20H18F4N4O3/c1-10-6-15(31-9-19(2,3)18(29)30)25-8-13(10)11-4-5-12(14(21)7-11)16-26-17(28-27-16)20(22,23)24/h4-8H,9H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyPLSHUMJVZGYAHN-UHFFFAOYSA-N
XLogP4.49
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030419) is 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-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-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2n[nH]c(C(F)(F)F)n2)c(F)c1.
What is the InChIKey of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is PLSHUMJVZGYAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O3/c1-10-6-15(31-9-19(2,3)18(29)30)25-8-13(10)11-4-5-12(14(21)7-11)16-26-17(28-27-16)20(22,23)24/h4-8H,9H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 438.38 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).