3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C17H23F3N4O2 — CID 126943670

IUPAC3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1C(=O)CCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H23F3N4O2/c1-22-13(2-3-15(22)25)10-23-6-4-12(5-7-23)9-24-11-21-14(8-16(24)26)17(18,19)20/h8,11-13H,2-7,9-10H2,1H3
InChIKeyRUAGGHFIOYGVTH-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.59
Rot. Bonds4

About 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943670) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943670
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1C(=O)CCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H23F3N4O2/c1-22-13(2-3-15(22)25)10-23-6-4-12(5-7-23)9-24-11-21-14(8-16(24)26)17(18,19)20/h8,11-13H,2-7,9-10H2,1H3
InChIKeyRUAGGHFIOYGVTH-UHFFFAOYSA-N
XLogP1.59
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943670) is 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CN1C(=O)CCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is RUAGGHFIOYGVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-22-13(2-3-15(22)25)10-23-6-4-12(5-7-23)9-24-11-21-14(8-16(24)26)17(18,19)20/h8,11-13H,2-7,9-10H2,1H3.
What are the key properties of 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 372.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).