4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid

C11H14F3N3O2S — CID 107304443

IUPAC4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
SMILESCCC1CCN(c2nc(C(F)(F)F)ns2)C(C(=O)O)C1
InChIInChI=1S/C11H14F3N3O2S/c1-2-6-3-4-17(7(5-6)8(18)19)10-15-9(16-20-10)11(12,13)14/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyYTHVATVMJQTBFF-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.64
Rot. Bonds3

About 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid

4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid (PubChem CID 107304443) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
PubChem CID107304443
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
SMILESCCC1CCN(c2nc(C(F)(F)F)ns2)C(C(=O)O)C1
InChIInChI=1S/C11H14F3N3O2S/c1-2-6-3-4-17(7(5-6)8(18)19)10-15-9(16-20-10)11(12,13)14/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyYTHVATVMJQTBFF-UHFFFAOYSA-N
XLogP2.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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-2-carboxylic acid
CID 107304254
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]acetic acid
CID 107304290
2-Cyclohexyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304291
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
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid
CID 107304356
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid
CID 107304402
2-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304433
2-Methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid
CID 107304434

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid (CID 107304443) is 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid is CCC1CCN(c2nc(C(F)(F)F)ns2)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid?
The InChIKey is YTHVATVMJQTBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-2-6-3-4-17(7(5-6)8(18)19)10-15-9(16-20-10)11(12,13)14/h6-7H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid?
4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107304443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).