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

C19H28BFN2O3 — CID 176731051

IUPAC2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)C1CCNCC1
InChIInChI=1S/C19H28BFN2O3/c1-18(2)19(3,4)26-20(25-18)13-6-7-15(16(21)12-13)17(24)23(5)14-8-10-22-11-9-14/h6-7,12,14,22H,8-11H2,1-5H3
InChIKeyIGUCXNZVMSGXAA-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.95
Rot. Bonds3

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

2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 176731051) has the molecular formula C19H28BFN2O3 and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID176731051
Molecular FormulaC19H28BFN2O3
Molecular Weight362.25 g/mol
Exact Mass362.22
IUPAC Name2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)C1CCNCC1
InChIInChI=1S/C19H28BFN2O3/c1-18(2)19(3,4)26-20(25-18)13-6-7-15(16(21)12-13)17(24)23(5)14-8-10-22-11-9-14/h6-7,12,14,22H,8-11H2,1-5H3
InChIKeyIGUCXNZVMSGXAA-UHFFFAOYSA-N
XLogP1.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443342
2-fluoro-N,4-dimethyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443710
2,3,4-trifluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 79750025
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide
CID 104974655
3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176731271
N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730240
2-chloro-4,5-difluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 119443353
N-cyclohexyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 90017747
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 176731070
2,3,4-trifluoro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 79749564
2,4-dichloro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119444290

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 176731051) is 2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)C1CCNCC1.
What is the InChIKey of 2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is IGUCXNZVMSGXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BFN2O3/c1-18(2)19(3,4)26-20(25-18)13-6-7-15(16(21)12-13)17(24)23(5)14-8-10-22-11-9-14/h6-7,12,14,22H,8-11H2,1-5H3.
What are the key properties of 2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 362.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 176731051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).