2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine

C21H32BF3N2O3 — CID 142533719

IUPAC2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine
SMILESCC(C)(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(N2CCCCC2C(F)(F)F)n1
InChIInChI=1S/C21H32BF3N2O3/c1-18(2,3)28-17-13-14(22-29-19(4,5)20(6,7)30-22)12-16(26-17)27-11-9-8-10-15(27)21(23,24)25/h12-13,15H,8-11H2,1-7H3
InChIKeyQPWQKQNKRKXWCK-UHFFFAOYSA-N
MW428.30 g/mol
LogP4.48
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine

2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine (PubChem CID 142533719) has the molecular formula C21H32BF3N2O3 and a molecular weight of 428.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine
PubChem CID142533719
Molecular FormulaC21H32BF3N2O3
Molecular Weight428.30 g/mol
Exact Mass428.25
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine
SMILESCC(C)(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(N2CCCCC2C(F)(F)F)n1
InChIInChI=1S/C21H32BF3N2O3/c1-18(2,3)28-17-13-14(22-29-19(4,5)20(6,7)30-22)12-16(26-17)27-11-9-8-10-15(27)21(23,24)25/h12-13,15H,8-11H2,1-7H3
InChIKeyQPWQKQNKRKXWCK-UHFFFAOYSA-N
XLogP4.48
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine (CID 142533719) is 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine is CC(C)(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(N2CCCCC2C(F)(F)F)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine?
The InChIKey is QPWQKQNKRKXWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BF3N2O3/c1-18(2,3)28-17-13-14(22-29-19(4,5)20(6,7)30-22)12-16(26-17)27-11-9-8-10-15(27)21(23,24)25/h12-13,15H,8-11H2,1-7H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine?
2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine has a molecular weight of 428.30 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[2-(trifluoromethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 142533719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).