3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one

C16H21F3N4O2 — CID 126944973

IUPAC3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=C1C(N2CCC(Cn3cnccc3=O)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C16H21F3N4O2/c17-16(18,19)10-22-8-4-13(15(22)25)21-6-2-12(3-7-21)9-23-11-20-5-1-14(23)24/h1,5,11-13H,2-4,6-10H2
InChIKeyYZGWHBFLSRTRHW-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.12
Rot. Bonds4

About 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one

3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944973) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944973
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=C1C(N2CCC(Cn3cnccc3=O)CC2)CCN1CC(F)(F)F
InChIInChI=1S/C16H21F3N4O2/c17-16(18,19)10-22-8-4-13(15(22)25)21-6-2-12(3-7-21)9-23-11-20-5-1-14(23)24/h1,5,11-13H,2-4,6-10H2
InChIKeyYZGWHBFLSRTRHW-UHFFFAOYSA-N
XLogP1.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944973) is 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one is O=C1C(N2CCC(Cn3cnccc3=O)CC2)CCN1CC(F)(F)F.
What is the InChIKey of 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is YZGWHBFLSRTRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c17-16(18,19)10-22-8-4-13(15(22)25)21-6-2-12(3-7-21)9-23-11-20-5-1-14(23)24/h1,5,11-13H,2-4,6-10H2.
What are the key properties of 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 358.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).