3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C18H21F3N4O2 — CID 126943595

IUPAC3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1ccccn1CCN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)15-11-17(27)25(13-22-15)12-14-4-7-23(8-5-14)9-10-24-6-2-1-3-16(24)26/h1-3,6,11,13-14H,4-5,7-10,12H2
InChIKeyLOHRLTMXTSQZRV-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.84
Rot. Bonds5

About 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943595) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943595
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1ccccn1CCN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)15-11-17(27)25(13-22-15)12-14-4-7-23(8-5-14)9-10-24-6-2-1-3-16(24)26/h1-3,6,11,13-14H,4-5,7-10,12H2
InChIKeyLOHRLTMXTSQZRV-UHFFFAOYSA-N
XLogP1.84
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943595) is 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1ccccn1CCN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LOHRLTMXTSQZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c19-18(20,21)15-11-17(27)25(13-22-15)12-14-4-7-23(8-5-14)9-10-24-6-2-1-3-16(24)26/h1-3,6,11,13-14H,4-5,7-10,12H2.
What are the key properties of 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 382.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).