3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C18H21F3N4O2 — CID 126943593

IUPAC3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1cc(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)ccc1=O
InChIInChI=1S/C18H21F3N4O2/c1-23-9-14(2-3-16(23)26)10-24-6-4-13(5-7-24)11-25-12-22-15(8-17(25)27)18(19,20)21/h2-3,8-9,12-13H,4-7,10-11H2,1H3
InChIKeyHHHAHOAYZYLGRY-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.87
Rot. Bonds4

About 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943593) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943593
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1cc(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)ccc1=O
InChIInChI=1S/C18H21F3N4O2/c1-23-9-14(2-3-16(23)26)10-24-6-4-13(5-7-24)11-25-12-22-15(8-17(25)27)18(19,20)21/h2-3,8-9,12-13H,4-7,10-11H2,1H3
InChIKeyHHHAHOAYZYLGRY-UHFFFAOYSA-N
XLogP1.87
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943593) is 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is Cn1cc(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)ccc1=O.
What is the InChIKey of 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is HHHAHOAYZYLGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-23-9-14(2-3-16(23)26)10-24-6-4-13(5-7-24)11-25-12-22-15(8-17(25)27)18(19,20)21/h2-3,8-9,12-13H,4-7,10-11H2,1H3.
What are the key properties of 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 382.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).