3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C17H20F3N5O3 — CID 126943365

IUPAC3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1nn(C)cc1C(=O)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H20F3N5O3/c1-23-9-12(15(22-23)28-2)16(27)24-5-3-11(4-6-24)8-25-10-21-13(7-14(25)26)17(18,19)20/h7,9-11H,3-6,8H2,1-2H3
InChIKeyRLBMGLRSRKHUSU-UHFFFAOYSA-N
MW399.37 g/mol
LogP1.56
Rot. Bonds4

About 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943365) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943365
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1nn(C)cc1C(=O)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H20F3N5O3/c1-23-9-12(15(22-23)28-2)16(27)24-5-3-11(4-6-24)8-25-10-21-13(7-14(25)26)17(18,19)20/h7,9-11H,3-6,8H2,1-2H3
InChIKeyRLBMGLRSRKHUSU-UHFFFAOYSA-N
XLogP1.56
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943365) is 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is COc1nn(C)cc1C(=O)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is RLBMGLRSRKHUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-23-9-12(15(22-23)28-2)16(27)24-5-3-11(4-6-24)8-25-10-21-13(7-14(25)26)17(18,19)20/h7,9-11H,3-6,8H2,1-2H3.
What are the key properties of 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 399.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).