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

C11H14F3N3O2S — CID 107304315

IUPAC3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)9-15-10(20-16-9)17-5-3-7(4-6-17)1-2-8(18)19/h7H,1-6H2,(H,18,19)
InChIKeyMLVCTEFEGFYBLC-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.64
Rot. Bonds4

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

3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid (PubChem CID 107304315) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid
PubChem CID107304315
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)9-15-10(20-16-9)17-5-3-7(4-6-17)1-2-8(18)19/h7H,1-6H2,(H,18,19)
InChIKeyMLVCTEFEGFYBLC-UHFFFAOYSA-N
XLogP2.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-Dimethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 105576806
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304253
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 107304254
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-2-yl]propanoic acid
CID 107304314
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]acetic acid
CID 107304319
4-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304329
4-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304330
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid (CID 107304315) is 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid?
The InChIKey is MLVCTEFEGFYBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)9-15-10(20-16-9)17-5-3-7(4-6-17)1-2-8(18)19/h7H,1-6H2,(H,18,19).
What are the key properties of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid?
3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid has a molecular weight of 309.31 g/mol, XLogP of 2.64, 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-4-yl]propanoic acid is sourced from PubChem (CID 107304315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).