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

C24H20F2N4O4 — CID 118030466

IUPAC3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)c(F)c4)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C24H20F2N4O4/c1-24(2,22(31)32)13-33-20-10-7-16(12-27-20)14-3-5-15(6-4-14)21-28-23(30-29-21)34-17-8-9-18(25)19(26)11-17/h3-12H,13H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyGHNBDVAVPAFVIX-UHFFFAOYSA-N
MW466.44 g/mol
LogP5.09
Rot. Bonds8

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

3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030466) has the molecular formula C24H20F2N4O4 and a molecular weight of 466.44 g/mol. Its IUPAC name is 3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030466
Molecular FormulaC24H20F2N4O4
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)c(F)c4)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C24H20F2N4O4/c1-24(2,22(31)32)13-33-20-10-7-16(12-27-20)14-3-5-15(6-4-14)21-28-23(30-29-21)34-17-8-9-18(25)19(26)11-17/h3-12H,13H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyGHNBDVAVPAFVIX-UHFFFAOYSA-N
XLogP5.09
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030466) is 3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)c(F)c4)n[nH]3)cc2)cn1)C(=O)O.
What is the InChIKey of 3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is GHNBDVAVPAFVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4/c1-24(2,22(31)32)13-33-20-10-7-16(12-27-20)14-3-5-15(6-4-14)21-28-23(30-29-21)34-17-8-9-18(25)19(26)11-17/h3-12H,13H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 466.44 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[3-(3,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).