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

C12H16F3N3O2S — CID 107304434

IUPAC2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H16F3N3O2S/c1-11(2,9(19)20)7-4-3-5-18(6-7)10-16-8(17-21-10)12(13,14)15/h7H,3-6H2,1-2H3,(H,19,20)
InChIKeyGCBGAOCERCIFJA-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.88
Rot. Bonds3

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

2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid (PubChem CID 107304434) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid
PubChem CID107304434
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H16F3N3O2S/c1-11(2,9(19)20)7-4-3-5-18(6-7)10-16-8(17-21-10)12(13,14)15/h7H,3-6H2,1-2H3,(H,19,20)
InChIKeyGCBGAOCERCIFJA-UHFFFAOYSA-N
XLogP2.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid (CID 107304434) is 2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid?
The InChIKey is GCBGAOCERCIFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-11(2,9(19)20)7-4-3-5-18(6-7)10-16-8(17-21-10)12(13,14)15/h7H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid?
2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid has a molecular weight of 323.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 107304434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).