2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid

C10H12F3N3O3S — CID 107304342

IUPAC2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)8-14-9(20-15-8)16-3-1-6(2-4-16)19-5-7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyYRJZTKLVHGRYGB-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.63
Rot. Bonds4

About 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid

2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid (PubChem CID 107304342) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid
PubChem CID107304342
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)8-14-9(20-15-8)16-3-1-6(2-4-16)19-5-7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyYRJZTKLVHGRYGB-UHFFFAOYSA-N
XLogP1.63
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid (CID 107304342) is 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid?
The InChIKey is YRJZTKLVHGRYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c11-10(12,13)8-14-9(20-15-8)16-3-1-6(2-4-16)19-5-7(17)18/h6H,1-5H2,(H,17,18).
What are the key properties of 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid?
2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid has a molecular weight of 311.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 107304342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).