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

C11H12ClF3N2O2S — CID 60812115

IUPACmethyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCCC(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C11H12ClF3N2O2S/c1-19-9(18)7-8(12)16-10(20-7)17-4-2-3-6(5-17)11(13,14)15/h6H,2-5H2,1H3
InChIKeyICYCJDXIMVFNNQ-UHFFFAOYSA-N
MW328.74 g/mol
LogP3.36
Rot. Bonds2

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

methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 60812115) has the molecular formula C11H12ClF3N2O2S and a molecular weight of 328.74 g/mol. Its IUPAC name is methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID60812115
Molecular FormulaC11H12ClF3N2O2S
Molecular Weight328.74 g/mol
Exact Mass328.03
IUPAC Namemethyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCCC(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C11H12ClF3N2O2S/c1-19-9(18)7-8(12)16-10(20-7)17-4-2-3-6(5-17)11(13,14)15/h6H,2-5H2,1H3
InChIKeyICYCJDXIMVFNNQ-UHFFFAOYSA-N
XLogP3.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 60812115) is methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCCC(C(F)(F)F)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ICYCJDXIMVFNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2S/c1-19-9(18)7-8(12)16-10(20-7)17-4-2-3-6(5-17)11(13,14)15/h6H,2-5H2,1H3.
What are the key properties of methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 328.74 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60812115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).