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

C21H20F4N4O4 — CID 118030575

IUPAC3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)c(F)c1
InChIInChI=1S/C21H20F4N4O4/c1-11-6-16(32-9-20(2,3)18(30)31)26-8-14(11)12-4-5-13(15(22)7-12)17-27-19(29-28-17)33-10-21(23,24)25/h4-8H,9-10H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyKHQPWSHXIHGPTL-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.41
Rot. Bonds8

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

3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030575) has the molecular formula C21H20F4N4O4 and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030575
Molecular FormulaC21H20F4N4O4
Molecular Weight468.41 g/mol
Exact Mass468.14
IUPAC Name3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)c(F)c1
InChIInChI=1S/C21H20F4N4O4/c1-11-6-16(32-9-20(2,3)18(30)31)26-8-14(11)12-4-5-13(15(22)7-12)17-27-19(29-28-17)33-10-21(23,24)25/h4-8H,9-10H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyKHQPWSHXIHGPTL-UHFFFAOYSA-N
XLogP4.41
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030575) is 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)c(F)c1.
What is the InChIKey of 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is KHQPWSHXIHGPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O4/c1-11-6-16(32-9-20(2,3)18(30)31)26-8-14(11)12-4-5-13(15(22)7-12)17-27-19(29-28-17)33-10-21(23,24)25/h4-8H,9-10H2,1-3H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 468.41 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).