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

C17H21F3N4O3 — CID 126943416

IUPAC3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1CC(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)CC1=O
InChIInChI=1S/C17H21F3N4O3/c1-22-9-12(6-14(22)25)16(27)23-4-2-11(3-5-23)8-24-10-21-13(7-15(24)26)17(18,19)20/h7,10-12H,2-6,8-9H2,1H3
InChIKeyNMWTWOIYFAJIJM-UHFFFAOYSA-N
MW386.37 g/mol
LogP0.98
Rot. Bonds3

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

3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943416) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943416
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1CC(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)CC1=O
InChIInChI=1S/C17H21F3N4O3/c1-22-9-12(6-14(22)25)16(27)23-4-2-11(3-5-23)8-24-10-21-13(7-15(24)26)17(18,19)20/h7,10-12H,2-6,8-9H2,1H3
InChIKeyNMWTWOIYFAJIJM-UHFFFAOYSA-N
XLogP0.98
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 50.98
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-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943416) is 3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CN1CC(C(=O)N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)CC1=O.
What is the InChIKey of 3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is NMWTWOIYFAJIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-22-9-12(6-14(22)25)16(27)23-4-2-11(3-5-23)8-24-10-21-13(7-15(24)26)17(18,19)20/h7,10-12H,2-6,8-9H2,1H3.
What are the key properties of 3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 386.37 g/mol, XLogP of 0.98, 3 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-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).