2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide

C24H30BFN2O4 — CID 123835673

IUPAC2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N(C(=O)c1cccc(F)c1N)C(=O)C(C)C
InChIInChI=1S/C24H30BFN2O4/c1-14(2)21(29)28(22(30)16-10-8-12-18(26)20(16)27)19-13-9-11-17(15(19)3)25-31-23(4,5)24(6,7)32-25/h8-14H,27H2,1-7H3
InChIKeyNOJNACHIVUKLFC-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.84
Rot. Bonds4

About 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide

2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide (PubChem CID 123835673) has the molecular formula C24H30BFN2O4 and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
PubChem CID123835673
Molecular FormulaC24H30BFN2O4
Molecular Weight440.32 g/mol
Exact Mass440.23
IUPAC Name2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N(C(=O)c1cccc(F)c1N)C(=O)C(C)C
InChIInChI=1S/C24H30BFN2O4/c1-14(2)21(29)28(22(30)16-10-8-12-18(26)20(16)27)19-13-9-11-17(15(19)3)25-31-23(4,5)24(6,7)32-25/h8-14H,27H2,1-7H3
InChIKeyNOJNACHIVUKLFC-UHFFFAOYSA-N
XLogP3.84
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The IUPAC name of 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide (CID 123835673) is 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The canonical SMILES for 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide is Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1N(C(=O)c1cccc(F)c1N)C(=O)C(C)C.
What is the InChIKey of 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The InChIKey is NOJNACHIVUKLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BFN2O4/c1-14(2)21(29)28(22(30)16-10-8-12-18(26)20(16)27)19-13-9-11-17(15(19)3)25-31-23(4,5)24(6,7)32-25/h8-14H,27H2,1-7H3.
What are the key properties of 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide has a molecular weight of 440.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-N-(2-methylpropanoyl)-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide is sourced from PubChem (CID 123835673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).