1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C16H22F3N3O2 — CID 134160583

IUPAC1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1ncnc(OCC2CCN(C(=O)CCC(F)(F)F)CC2)c1C
InChIInChI=1S/C16H22F3N3O2/c1-11-12(2)20-10-21-15(11)24-9-13-4-7-22(8-5-13)14(23)3-6-16(17,18)19/h10,13H,3-9H2,1-2H3
InChIKeyOBDBICSAPMXWLT-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.05
Rot. Bonds5

About 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 134160583) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID134160583
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1ncnc(OCC2CCN(C(=O)CCC(F)(F)F)CC2)c1C
InChIInChI=1S/C16H22F3N3O2/c1-11-12(2)20-10-21-15(11)24-9-13-4-7-22(8-5-13)14(23)3-6-16(17,18)19/h10,13H,3-9H2,1-2H3
InChIKeyOBDBICSAPMXWLT-UHFFFAOYSA-N
XLogP3.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Related Compounds

1-[2-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)ethyl]pyrrolidin-2-one
CID 134160466
4,4,4-Trifluoro-1-(4-{[(6-methylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)butan-1-one
CID 134160584
1-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-2-methoxyethan-1-one
CID 134160668
(2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 164633129
4-[[6-(Trifluoromethyl)pyrimidine-4-yl]oxy]piperidine-1-carboxylic acid tert-butyl ester
CID 21906053
[4-(4-Ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 86905452
5-Fluoro-4-methyl-6-(piperidin-4-ylmethoxy)pyrimidine
CID 108152366
(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 119100476
[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 124892877
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 124892878
4-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 132451225
4,5-Dimethyl-6-{[1-(3,3,3-trifluoropropanesulfonyl)piperidin-4-yl]methoxy}pyrimidine
CID 132451719

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 134160583) is 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is Cc1ncnc(OCC2CCN(C(=O)CCC(F)(F)F)CC2)c1C.
What is the InChIKey of 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is OBDBICSAPMXWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-11-12(2)20-10-21-15(11)24-9-13-4-7-22(8-5-13)14(23)3-6-16(17,18)19/h10,13H,3-9H2,1-2H3.
What are the key properties of 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 345.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 134160583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).