N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide

C23H26BFN2O3 — CID 66853662

IUPACN-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide
SMILESCCC(=O)N(Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1cc(F)cc(C#N)c1
InChIInChI=1S/C23H26BFN2O3/c1-6-21(28)27(20-12-17(14-26)11-19(25)13-20)15-16-8-7-9-18(10-16)24-29-22(2,3)23(4,5)30-24/h7-13H,6,15H2,1-5H3
InChIKeyAFGGGGUJGBSXQS-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.94
Rot. Bonds5

About N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide

N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide (PubChem CID 66853662) has the molecular formula C23H26BFN2O3 and a molecular weight of 408.28 g/mol. Its IUPAC name is N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide
PubChem CID66853662
Molecular FormulaC23H26BFN2O3
Molecular Weight408.28 g/mol
Exact Mass408.20
IUPAC NameN-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide
SMILESCCC(=O)N(Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1cc(F)cc(C#N)c1
InChIInChI=1S/C23H26BFN2O3/c1-6-21(28)27(20-12-17(14-26)11-19(25)13-20)15-16-8-7-9-18(10-16)24-29-22(2,3)23(4,5)30-24/h7-13H,6,15H2,1-5H3
InChIKeyAFGGGGUJGBSXQS-UHFFFAOYSA-N
XLogP3.94
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
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-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide?
The IUPAC name of N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide (CID 66853662) is N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide.
What is the SMILES notation for N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide?
The canonical SMILES for N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide is CCC(=O)N(Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1cc(F)cc(C#N)c1.
What is the InChIKey of N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide?
The InChIKey is AFGGGGUJGBSXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BFN2O3/c1-6-21(28)27(20-12-17(14-26)11-19(25)13-20)15-16-8-7-9-18(10-16)24-29-22(2,3)23(4,5)30-24/h7-13H,6,15H2,1-5H3.
What are the key properties of N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide?
N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide has a molecular weight of 408.28 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-fluorophenyl)-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 66853662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).