1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone

C18H28BFN4O3 — CID 171110645

IUPAC1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C18H28BFN4O3/c1-13(25)23-8-6-7-14(10-23)11-24-12-15(21-22-24)9-16(20)19-26-17(2,3)18(4,5)27-19/h9,12,14H,6-8,10-11H2,1-5H3
InChIKeyQPWIXMYKRXPRPU-UHFFFAOYSA-N
MW378.26 g/mol
LogP2.48
Rot. Bonds4

About 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone

1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 171110645) has the molecular formula C18H28BFN4O3 and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID171110645
Molecular FormulaC18H28BFN4O3
Molecular Weight378.26 g/mol
Exact Mass378.22
IUPAC Name1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C18H28BFN4O3/c1-13(25)23-8-6-7-14(10-23)11-24-12-15(21-22-24)9-16(20)19-26-17(2,3)18(4,5)27-19/h9,12,14H,6-8,10-11H2,1-5H3
InChIKeyQPWIXMYKRXPRPU-UHFFFAOYSA-N
XLogP2.48
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 171110644
tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate
CID 171110676
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]triazole
CID 171110579
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-methylpiperidine
CID 171110617
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109825
1-[(1-fluorocyclohexyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109826
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole
CID 171110664
1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 129495741
[3-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 46986931
1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]ethanone
CID 71629025
1-(3,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110800

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 171110645) is 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1.
What is the InChIKey of 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is QPWIXMYKRXPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFN4O3/c1-13(25)23-8-6-7-14(10-23)11-24-12-15(21-22-24)9-16(20)19-26-17(2,3)18(4,5)27-19/h9,12,14H,6-8,10-11H2,1-5H3.
What are the key properties of 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 378.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 171110645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).