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

C24H20F2N4O4 — CID 118020741

IUPAC3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)cc4F)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)34-19-9-8-17(25)11-18(19)26/h3-12H,13H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyIMLNUJDLNBEKPG-UHFFFAOYSA-N
MW466.44 g/mol
LogP5.09
Rot. Bonds8

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

3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118020741) has the molecular formula C24H20F2N4O4 and a molecular weight of 466.44 g/mol. Its IUPAC name is 3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118020741
Molecular FormulaC24H20F2N4O4
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)cc4F)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)34-19-9-8-17(25)11-18(19)26/h3-12H,13H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyIMLNUJDLNBEKPG-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

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

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Related Compounds

US10308636, Example 57
CID 118030554
US10308636, Example 74
CID 123781429
US10308636, Example 109
CID 118030525
US10308636, Example 110
CID 118030585
US10308636, Example 75
CID 123178584
US10308636, Example 77
CID 123407016
US10308636, Example 72
CID 123607257
(2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
CID 67676068
5-methyl-3-[2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrrol-1-yl]ethyl]-1H-1,2,4-triazole
CID 69841930
2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71611315
3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 72543751
4-[[5-[3-fluoro-4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid
CID 89647435

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118020741) is 3-[[5-[4-[3-(2,4-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-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)cc4F)n[nH]3)cc2)cn1)C(=O)O.
What is the InChIKey of 3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is IMLNUJDLNBEKPG-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)34-19-9-8-17(25)11-18(19)26/h3-12H,13H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[4-[3-(2,4-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-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118020741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).