2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid

C20H19F3N4O4 — CID 118030568

IUPAC2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C20H19F3N4O4/c1-19(2,17(28)29)10-30-15-8-7-14(9-24-15)12-3-5-13(6-4-12)16-25-18(27-26-16)31-11-20(21,22)23/h3-9H,10-11H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyJSPRGAXYAOMHRZ-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.96
Rot. Bonds8

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

2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 118030568) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID118030568
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C20H19F3N4O4/c1-19(2,17(28)29)10-30-15-8-7-14(9-24-15)12-3-5-13(6-4-12)16-25-18(27-26-16)31-11-20(21,22)23/h3-9H,10-11H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyJSPRGAXYAOMHRZ-UHFFFAOYSA-N
XLogP3.96
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (CID 118030568) is 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n[nH]3)cc2)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is JSPRGAXYAOMHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-19(2,17(28)29)10-30-15-8-7-14(9-24-15)12-3-5-13(6-4-12)16-25-18(27-26-16)31-11-20(21,22)23/h3-9H,10-11H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 436.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 118030568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).