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

C18H25F3N4O2 — CID 126943673

IUPAC3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)N1CCC(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C18H25F3N4O2/c1-12(2)25-8-5-14(17(25)27)23-6-3-13(4-7-23)10-24-11-22-15(9-16(24)26)18(19,20)21/h9,11-14H,3-8,10H2,1-2H3
InChIKeyUCLCAQJLAIXQHV-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.98
Rot. Bonds4

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

3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943673) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943673
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)N1CCC(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C18H25F3N4O2/c1-12(2)25-8-5-14(17(25)27)23-6-3-13(4-7-23)10-24-11-22-15(9-16(24)26)18(19,20)21/h9,11-14H,3-8,10H2,1-2H3
InChIKeyUCLCAQJLAIXQHV-UHFFFAOYSA-N
XLogP1.98
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-{4-[4-(Fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 126899825
5-Methyl-3-({1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126940897
5,6-Dimethyl-3-({1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126941372
6-Cyclopropyl-3-({1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126941842
3-({1-[2-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 126942318
3-{[1-(1-Methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943416
3-({1-[2-(Pyrrolidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943483
1-Methyl-3-(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)-1,2-dihydropyrazin-2-one
CID 126943507
3-({1-[(1-Methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943564
3-({1-[2-(4-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943578
3-({1-[(1-Acetylpyrrolidin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943659
3-({1-[(1-Acetylpyrrolidin-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943660

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943673) is 3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CC(C)N1CCC(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1=O.
What is the InChIKey of 3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is UCLCAQJLAIXQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-12(2)25-8-5-14(17(25)27)23-6-3-13(4-7-23)10-24-11-22-15(9-16(24)26)18(19,20)21/h9,11-14H,3-8,10H2,1-2H3.
What are the key properties of 3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 386.42 g/mol, XLogP of 1.98, 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-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).