5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

C15H20F3N3O3 — CID 136512109

IUPAC5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCCC(O)(C(F)(F)F)C2)c(=O)[nH]1
InChIInChI=1S/C15H20F3N3O3/c1-9-11(13(23)20-10(2)19-9)4-5-12(22)21-7-3-6-14(24,8-21)15(16,17)18/h24H,3-8H2,1-2H3,(H,19,20,23)
InChIKeyLQPMRJDFYSJNFZ-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.24
Rot. Bonds3

About 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136512109) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136512109
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCCC(O)(C(F)(F)F)C2)c(=O)[nH]1
InChIInChI=1S/C15H20F3N3O3/c1-9-11(13(23)20-10(2)19-9)4-5-12(22)21-7-3-6-14(24,8-21)15(16,17)18/h24H,3-8H2,1-2H3,(H,19,20,23)
InChIKeyLQPMRJDFYSJNFZ-UHFFFAOYSA-N
XLogP1.24
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136512109) is 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCCC(O)(C(F)(F)F)C2)c(=O)[nH]1.
What is the InChIKey of 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is LQPMRJDFYSJNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-9-11(13(23)20-10(2)19-9)4-5-12(22)21-7-3-6-14(24,8-21)15(16,17)18/h24H,3-8H2,1-2H3,(H,19,20,23).
What are the key properties of 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 347.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136512109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).