2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide

C23H26BClF2N2O3 — CID 90078196

IUPAC2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CC(F)C1
InChIInChI=1S/C23H26BClF2N2O3/c1-22(2)23(3,4)32-24(31-22)14-9-10-18(19(11-14)29-12-15(26)13-29)28(5)21(30)20-16(25)7-6-8-17(20)27/h6-11,15H,12-13H2,1-5H3
InChIKeyWPPKRJGTAIFXFK-UHFFFAOYSA-N
MW462.73 g/mol
LogP4.21
Rot. Bonds4

About 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide

2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide (PubChem CID 90078196) has the molecular formula C23H26BClF2N2O3 and a molecular weight of 462.73 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide
PubChem CID90078196
Molecular FormulaC23H26BClF2N2O3
Molecular Weight462.73 g/mol
Exact Mass462.17
IUPAC Name2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CC(F)C1
InChIInChI=1S/C23H26BClF2N2O3/c1-22(2)23(3,4)32-24(31-22)14-9-10-18(19(11-14)29-12-15(26)13-29)28(5)21(30)20-16(25)7-6-8-17(20)27/h6-11,15H,12-13H2,1-5H3
InChIKeyWPPKRJGTAIFXFK-UHFFFAOYSA-N
XLogP4.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4,5-difluorophenyl 4-(2-methylphenyl)piperazinyl ketone
CID 8296886
2-Chloro-6-fluorophenyl 4-(2-fluorophenyl)piperazinyl ketone
CID 17173868
2-Chloro-6-fluorophenyl 4-(4-fluorophenyl)piperazinyl ketone
CID 17217396
2-chloro-6-fluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 89763902
(2-chloro-6-fluorophenyl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 90077998
N-[4-(5-carbamoyl-2-fluorophenyl)-2-(3-fluoroazetidin-1-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 90078215
2-Chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide
CID 90078224
2-chloro-N-[4-[2-chloro-5-(dimethylcarbamoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide
CID 145696539
2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide
CID 161480420
2-Chloro-6-fluorophenyl 4-phenylpiperazinyl ketone
CID 2598403
2-chloro-N-(4-fluorophenyl)-N-[2-(propanoylamino)ethyl]benzamide
CID 3341779
2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 17419499

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide (CID 90078196) is 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide is CN(C(=O)c1c(F)cccc1Cl)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CC(F)C1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide?
The InChIKey is WPPKRJGTAIFXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BClF2N2O3/c1-22(2)23(3,4)32-24(31-22)14-9-10-18(19(11-14)29-12-15(26)13-29)28(5)21(30)20-16(25)7-6-8-17(20)27/h6-11,15H,12-13H2,1-5H3.
What are the key properties of 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide?
2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide has a molecular weight of 462.73 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 90078196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).