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

C25H22F2N4O4 — CID 118020871

IUPAC3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-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(Oc3ccc(F)cc3)n[nH]2)c(F)c1
InChIInChI=1S/C25H22F2N4O4/c1-14-10-21(34-13-25(2,3)23(32)33)28-12-19(14)15-4-9-18(20(27)11-15)22-29-24(31-30-22)35-17-7-5-16(26)6-8-17/h4-12H,13H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeySAVMMLOIANXATN-UHFFFAOYSA-N
MW480.47 g/mol
LogP5.40
Rot. Bonds8

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

3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118020871) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is 3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-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-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118020871
Molecular FormulaC25H22F2N4O4
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-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(Oc3ccc(F)cc3)n[nH]2)c(F)c1
InChIInChI=1S/C25H22F2N4O4/c1-14-10-21(34-13-25(2,3)23(32)33)28-12-19(14)15-4-9-18(20(27)11-15)22-29-24(31-30-22)35-17-7-5-16(26)6-8-17/h4-12H,13H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeySAVMMLOIANXATN-UHFFFAOYSA-N
XLogP5.40
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-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-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118020871) is 3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-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-(4-fluorophenoxy)-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-(4-fluorophenoxy)-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(Oc3ccc(F)cc3)n[nH]2)c(F)c1.
What is the InChIKey of 3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is SAVMMLOIANXATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-14-10-21(34-13-25(2,3)23(32)33)28-12-19(14)15-4-9-18(20(27)11-15)22-29-24(31-30-22)35-17-7-5-16(26)6-8-17/h4-12H,13H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of 3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 480.47 g/mol, XLogP of 5.40, 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-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118020871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).