N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C18H20BFN2O3 — CID 71222688

IUPACN-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3cc(F)ccn3)cc2)OC1(C)C
InChIInChI=1S/C18H20BFN2O3/c1-17(2)18(3,4)25-19(24-17)13-7-5-12(6-8-13)16(23)22-15-11-14(20)9-10-21-15/h5-11H,1-4H3,(H,21,22,23)
InChIKeyBJGJNDGITZHSEK-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.77
Rot. Bonds3

About N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 71222688) has the molecular formula C18H20BFN2O3 and a molecular weight of 342.18 g/mol. Its IUPAC name is N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID71222688
Molecular FormulaC18H20BFN2O3
Molecular Weight342.18 g/mol
Exact Mass342.16
IUPAC NameN-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3cc(F)ccn3)cc2)OC1(C)C
InChIInChI=1S/C18H20BFN2O3/c1-17(2)18(3,4)25-19(24-17)13-7-5-12(6-8-13)16(23)22-15-11-14(20)9-10-21-15/h5-11H,1-4H3,(H,21,22,23)
InChIKeyBJGJNDGITZHSEK-UHFFFAOYSA-N
XLogP2.77
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 71222688) is N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(C(=O)Nc3cc(F)ccn3)cc2)OC1(C)C.
What is the InChIKey of N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is BJGJNDGITZHSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BFN2O3/c1-17(2)18(3,4)25-19(24-17)13-7-5-12(6-8-13)16(23)22-15-11-14(20)9-10-21-15/h5-11H,1-4H3,(H,21,22,23).
What are the key properties of N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 342.18 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 71222688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).