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

C10H12F3N3O2S — CID 107304329

IUPAC4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H12F3N3O2S/c1-9(7(17)18)2-4-16(5-3-9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18)
InChIKeySPPMEWBCRBYPMW-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.25
Rot. Bonds2

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

4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid (PubChem CID 107304329) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
PubChem CID107304329
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H12F3N3O2S/c1-9(7(17)18)2-4-16(5-3-9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18)
InChIKeySPPMEWBCRBYPMW-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid (CID 107304329) is 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid?
The InChIKey is SPPMEWBCRBYPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-9(7(17)18)2-4-16(5-3-9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18).
What are the key properties of 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid?
4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 107304329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).