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

C9H10F3N3O2S — CID 107304254

IUPAC1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)7-13-8(18-14-7)15-4-2-1-3-5(15)6(16)17/h5H,1-4H2,(H,16,17)
InChIKeyYLRSVAZYQYYORR-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.00
Rot. Bonds2

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

1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid (PubChem CID 107304254) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
PubChem CID107304254
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)7-13-8(18-14-7)15-4-2-1-3-5(15)6(16)17/h5H,1-4H2,(H,16,17)
InChIKeyYLRSVAZYQYYORR-UHFFFAOYSA-N
XLogP2.00
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid (CID 107304254) is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid?
The InChIKey is YLRSVAZYQYYORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c10-9(11,12)7-13-8(18-14-7)15-4-2-1-3-5(15)6(16)17/h5H,1-4H2,(H,16,17).
What are the key properties of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid?
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107304254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).