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

C11H13F3N2O2S — CID 80572509

IUPACmethyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(C(F)(F)F)CC2)s1
InChIInChI=1S/C11H13F3N2O2S/c1-18-9(17)8-6-15-10(19-8)16-4-2-7(3-5-16)11(12,13)14/h6-7H,2-5H2,1H3
InChIKeyOQLWAABEONRCDO-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.71
Rot. Bonds2

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

methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 80572509) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID80572509
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Namemethyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(C(F)(F)F)CC2)s1
InChIInChI=1S/C11H13F3N2O2S/c1-18-9(17)8-6-15-10(19-8)16-4-2-7(3-5-16)11(12,13)14/h6-7H,2-5H2,1H3
InChIKeyOQLWAABEONRCDO-UHFFFAOYSA-N
XLogP2.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 80572509) is methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCC(C(F)(F)F)CC2)s1.
What is the InChIKey of methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is OQLWAABEONRCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-18-9(17)8-6-15-10(19-8)16-4-2-7(3-5-16)11(12,13)14/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 294.30 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).