3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C16H19F3N4OS — CID 126943752

IUPAC3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)sc1C
InChIInChI=1S/C16H19F3N4OS/c1-10-11(2)25-15(21-10)22-5-3-12(4-6-22)8-23-9-20-13(7-14(23)24)16(17,18)19/h7,9,12H,3-6,8H2,1-2H3
InChIKeyFYFSFZITRDQEDK-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.25
Rot. Bonds3

About 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943752) has the molecular formula C16H19F3N4OS and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943752
Molecular FormulaC16H19F3N4OS
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)sc1C
InChIInChI=1S/C16H19F3N4OS/c1-10-11(2)25-15(21-10)22-5-3-12(4-6-22)8-23-9-20-13(7-14(23)24)16(17,18)19/h7,9,12H,3-6,8H2,1-2H3
InChIKeyFYFSFZITRDQEDK-UHFFFAOYSA-N
XLogP3.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943752) is 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is Cc1nc(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)sc1C.
What is the InChIKey of 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is FYFSFZITRDQEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS/c1-10-11(2)25-15(21-10)22-5-3-12(4-6-22)8-23-9-20-13(7-14(23)24)16(17,18)19/h7,9,12H,3-6,8H2,1-2H3.
What are the key properties of 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 372.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).