4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C10H10ClF3N2O2S — CID 78979530

IUPAC4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCCC(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C10H10ClF3N2O2S/c11-7-6(8(17)18)19-9(15-7)16-3-1-2-5(4-16)10(12,13)14/h5H,1-4H2,(H,17,18)
InChIKeyQXABAZMCYLQUSR-UHFFFAOYSA-N
MW314.72 g/mol
LogP3.27
Rot. Bonds2

About 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 78979530) has the molecular formula C10H10ClF3N2O2S and a molecular weight of 314.72 g/mol. Its IUPAC name is 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID78979530
Molecular FormulaC10H10ClF3N2O2S
Molecular Weight314.72 g/mol
Exact Mass314.01
IUPAC Name4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCCC(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C10H10ClF3N2O2S/c11-7-6(8(17)18)19-9(15-7)16-3-1-2-5(4-16)10(12,13)14/h5H,1-4H2,(H,17,18)
InChIKeyQXABAZMCYLQUSR-UHFFFAOYSA-N
XLogP3.27
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 78979530) is 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(N2CCCC(C(F)(F)F)C2)nc1Cl.
What is the InChIKey of 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QXABAZMCYLQUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2S/c11-7-6(8(17)18)19-9(15-7)16-3-1-2-5(4-16)10(12,13)14/h5H,1-4H2,(H,17,18).
What are the key properties of 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 314.72 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 78979530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).