1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one

C15H20F3N3O2 — CID 139022949

IUPAC1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCc1cnc(OC2CCN(C(=O)CCC(F)(F)F)CC2)nc1
InChIInChI=1S/C15H20F3N3O2/c1-2-11-9-19-14(20-10-11)23-12-4-7-21(8-5-12)13(22)3-6-15(16,17)18/h9-10,12H,2-8H2,1H3
InChIKeyLCMINOSWMLOXPE-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.75
Rot. Bonds5

About 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 139022949) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID139022949
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCc1cnc(OC2CCN(C(=O)CCC(F)(F)F)CC2)nc1
InChIInChI=1S/C15H20F3N3O2/c1-2-11-9-19-14(20-10-11)23-12-4-7-21(8-5-12)13(22)3-6-15(16,17)18/h9-10,12H,2-8H2,1H3
InChIKeyLCMINOSWMLOXPE-UHFFFAOYSA-N
XLogP2.75
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]butan-1-one
CID 84600424
1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 139023328
[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 138988329
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 122268069
N-tert-butyl-3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122268290
2,2,2-trifluoro-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558807
4,4,4-trifluoro-1-[4-(2-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 121200615
4-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexan-1-one
CID 122268218
1-[(3R)-3-[(5-bromo-2-chloro-3-pyridinyl)oxy]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 118037768
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-5-ethylpyrimidine
CID 138988924
2-cyclohexyl-1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 139022938
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122268217

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 139022949) is 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one is CCc1cnc(OC2CCN(C(=O)CCC(F)(F)F)CC2)nc1.
What is the InChIKey of 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is LCMINOSWMLOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-2-11-9-19-14(20-10-11)23-12-4-7-21(8-5-12)13(22)3-6-15(16,17)18/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 331.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 139022949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).