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

C12H16F3N3O2S — CID 107304402

IUPAC3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H16F3N3O2S/c1-7(5-9(19)20)8-3-2-4-18(6-8)11-16-10(17-21-11)12(13,14)15/h7-8H,2-6H2,1H3,(H,19,20)
InChIKeyBPZXOHSETOOUDK-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.88
Rot. Bonds4

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

3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid (PubChem CID 107304402) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid
PubChem CID107304402
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H16F3N3O2S/c1-7(5-9(19)20)8-3-2-4-18(6-8)11-16-10(17-21-11)12(13,14)15/h7-8H,2-6H2,1H3,(H,19,20)
InChIKeyBPZXOHSETOOUDK-UHFFFAOYSA-N
XLogP2.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304253
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]acetic acid
CID 107304290
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid
CID 107304307
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid
CID 107304315
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]acetic acid
CID 107304319
4-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304331
3-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304332
3-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304333
3-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304334
4-[2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid
CID 107304352
2-[1-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid
CID 107304367
2-[8-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 107304392

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid (CID 107304402) is 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid?
The InChIKey is BPZXOHSETOOUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-7(5-9(19)20)8-3-2-4-18(6-8)11-16-10(17-21-11)12(13,14)15/h7-8H,2-6H2,1H3,(H,19,20).
What are the key properties of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid?
3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid has a molecular weight of 323.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 107304402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).