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

C23H25F2N5O3 — CID 118030644

IUPAC3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(N4CCC(F)(F)CC4)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C23H25F2N5O3/c1-22(2,20(31)32)14-33-18-8-7-17(13-26-18)15-3-5-16(6-4-15)19-27-21(29-28-19)30-11-9-23(24,25)10-12-30/h3-8,13H,9-12,14H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyMPQVNSQGELGIES-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.26
Rot. Bonds7

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

3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030644) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030644
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(N4CCC(F)(F)CC4)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C23H25F2N5O3/c1-22(2,20(31)32)14-33-18-8-7-17(13-26-18)15-3-5-16(6-4-15)19-27-21(29-28-19)30-11-9-23(24,25)10-12-30/h3-8,13H,9-12,14H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyMPQVNSQGELGIES-UHFFFAOYSA-N
XLogP4.26
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030644) is 3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-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-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(N4CCC(F)(F)CC4)n[nH]3)cc2)cn1)C(=O)O.
What is the InChIKey of 3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is MPQVNSQGELGIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-22(2,20(31)32)14-33-18-8-7-17(13-26-18)15-3-5-16(6-4-15)19-27-21(29-28-19)30-11-9-23(24,25)10-12-30/h3-8,13H,9-12,14H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 457.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).