2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol

C19H28BF3N2O3 — CID 176906009

IUPAC2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol
SMILESCC1(C)OB(c2cnc(N3CCC(CCO)CC3)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C19H28BF3N2O3/c1-17(2)18(3,4)28-20(27-17)14-11-15(19(21,22)23)16(24-12-14)25-8-5-13(6-9-25)7-10-26/h11-13,26H,5-10H2,1-4H3
InChIKeyUHEMOIMBBZHQCF-UHFFFAOYSA-N
MW400.25 g/mol
LogP3.00
Rot. Bonds4

About 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol

2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol (PubChem CID 176906009) has the molecular formula C19H28BF3N2O3 and a molecular weight of 400.25 g/mol. Its IUPAC name is 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol
PubChem CID176906009
Molecular FormulaC19H28BF3N2O3
Molecular Weight400.25 g/mol
Exact Mass400.21
IUPAC Name2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol
SMILESCC1(C)OB(c2cnc(N3CCC(CCO)CC3)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C19H28BF3N2O3/c1-17(2)18(3,4)28-20(27-17)14-11-15(19(21,22)23)16(24-12-14)25-8-5-13(6-9-25)7-10-26/h11-13,26H,5-10H2,1-4H3
InChIKeyUHEMOIMBBZHQCF-UHFFFAOYSA-N
XLogP3.00
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
CID 176906001
2-[1-[5-(3-chlorophenyl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol
CID 176640363
3-methyl-2-(4-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 131481190
2-(4-fluoropiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 75201253
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
CID 67294073
2-cyclohexylethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 162725536
2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol
CID 71633994
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 71166795
2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol
CID 71633865
(2S)-2,3-dihydroxy-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]propan-1-one
CID 99867715
1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol
CID 169030948
(3R,4R)-3-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-ol
CID 129406806

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol (CID 176906009) is 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol is CC1(C)OB(c2cnc(N3CCC(CCO)CC3)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol?
The InChIKey is UHEMOIMBBZHQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BF3N2O3/c1-17(2)18(3,4)28-20(27-17)14-11-15(19(21,22)23)16(24-12-14)25-8-5-13(6-9-25)7-10-26/h11-13,26H,5-10H2,1-4H3.
What are the key properties of 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol?
2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol has a molecular weight of 400.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 176906009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).