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

C11H14F3N3O2S — CID 107304314

IUPAC3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)9-15-10(20-16-9)17-6-2-1-3-7(17)4-5-8(18)19/h7H,1-6H2,(H,18,19)
InChIKeyNFEMVAZLMXEMAF-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.78
Rot. Bonds4

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

3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid (PubChem CID 107304314) 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-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid
PubChem CID107304314
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)9-15-10(20-16-9)17-6-2-1-3-7(17)4-5-8(18)19/h7H,1-6H2,(H,18,19)
InChIKeyNFEMVAZLMXEMAF-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]acetic acid
CID 107304299
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
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid
CID 107304356
2-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304447
Methyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]acetate
CID 107305864
3-[1-(3-Methyl-1,2,4-thiadiazol-5-yl)piperidin-2-yl]propanoic acid
CID 65267660
2-[1-(3-Methyl-1,2,4-thiadiazol-5-yl)piperidin-2-yl]acetic acid
CID 65268071
3-[1-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-2-yl]propanoic acid
CID 65270148

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid (CID 107304314) is 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid?
The InChIKey is NFEMVAZLMXEMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)9-15-10(20-16-9)17-6-2-1-3-7(17)4-5-8(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-2-yl]propanoic acid?
3-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid has a molecular weight of 309.31 g/mol, XLogP of 2.78, 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-2-yl]propanoic acid is sourced from PubChem (CID 107304314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).