N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C21H24BClFNO4 — CID 131734605

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)OC1(C)C
InChIInChI=1S/C21H24BClFNO4/c1-20(2)21(3,4)29-22(28-20)14-8-9-16(17(24)11-14)19(27)25-18(12-26)13-6-5-7-15(23)10-13/h5-11,18,26H,12H2,1-4H3,(H,25,27)/t18-/m1/s1
InChIKeyGWNOYHLJEJFLKY-GOSISDBHSA-N
MW419.69 g/mol
LogP3.24
Rot. Bonds5

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 131734605) has the molecular formula C21H24BClFNO4 and a molecular weight of 419.69 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID131734605
Molecular FormulaC21H24BClFNO4
Molecular Weight419.69 g/mol
Exact Mass419.15
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)OC1(C)C
InChIInChI=1S/C21H24BClFNO4/c1-20(2)21(3,4)29-22(28-20)14-8-9-16(17(24)11-14)19(27)25-18(12-26)13-6-5-7-15(23)10-13/h5-11,18,26H,12H2,1-4H3,(H,25,27)/t18-/m1/s1
InChIKeyGWNOYHLJEJFLKY-GOSISDBHSA-N
XLogP3.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.69
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 123315577
N-(3-chlorophenyl)-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 169074886
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771
N-[1-(3-chlorophenyl)propyl]-2-fluoro-5-methylbenzamide
CID 62511498
4-chloro-2-hydroxy-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63182530
4-(6-amino-5-bromo-3-pyridinyl)-1-methylpyrrolidin-2-one;4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 159463905
2-bromo-4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 103945177
2-amino-N-[1-(3-chlorophenyl)propyl]-4-fluorobenzamide
CID 63110061
4-[2-amino-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045806
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 134504146
4-(dimethylamino)-2-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 97340412

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 131734605) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)OC1(C)C.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is GWNOYHLJEJFLKY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24BClFNO4/c1-20(2)21(3,4)29-22(28-20)14-8-9-16(17(24)11-14)19(27)25-18(12-26)13-6-5-7-15(23)10-13/h5-11,18,26H,12H2,1-4H3,(H,25,27)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 419.69 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 131734605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).