3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C19H27F3N4O2 — CID 126942318

IUPAC3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)cn1
InChIInChI=1S/C19H27F3N4O2/c1-13(2)15-9-17(27)26(12-23-15)10-14-3-6-24(7-4-14)16-5-8-25(18(16)28)11-19(20,21)22/h9,12-14,16H,3-8,10-11H2,1-2H3
InChIKeySBTGUNGBGIOPSD-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.24
Rot. Bonds5

About 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942318) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942318
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)cn1
InChIInChI=1S/C19H27F3N4O2/c1-13(2)15-9-17(27)26(12-23-15)10-14-3-6-24(7-4-14)16-5-8-25(18(16)28)11-19(20,21)22/h9,12-14,16H,3-8,10-11H2,1-2H3
InChIKeySBTGUNGBGIOPSD-UHFFFAOYSA-N
XLogP2.24
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.24
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-(1-Methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943416
3-{[1-(Cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943422
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
3-({1-[2-(2-Oxopyrrolidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943669
3-({1-[(1-Methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943670
3-({1-[2-Oxo-1-(propan-2-yl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943673
3-{[1-(2-Oxopyrrolidin-3-yl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943678

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]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942318) is 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)cn1.
What is the InChIKey of 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is SBTGUNGBGIOPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-13(2)15-9-17(27)26(12-23-15)10-14-3-6-24(7-4-14)16-5-8-25(18(16)28)11-19(20,21)22/h9,12-14,16H,3-8,10-11H2,1-2H3.
What are the key properties of 3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 400.45 g/mol, XLogP of 2.24, 5 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]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).