(Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide

C20H28BF2NO3 — CID 154718490

IUPAC(Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
SMILESC/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NC(C)C
InChIInChI=1S/C20H28BF2NO3/c1-13(2)24-17(25)20(22,23)14(3)16(15-11-9-8-10-12-15)21-26-18(4,5)19(6,7)27-21/h8-13H,1-7H3,(H,24,25)/b16-14+
InChIKeyRJUCGZXSEWSFEN-JQIJEIRASA-N
MW379.26 g/mol
LogP4.25
Rot. Bonds5

About (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide

(Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide (PubChem CID 154718490) has the molecular formula C20H28BF2NO3 and a molecular weight of 379.26 g/mol. Its IUPAC name is (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide.

Molecular Properties

Compound Name(Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
PubChem CID154718490
Molecular FormulaC20H28BF2NO3
Molecular Weight379.26 g/mol
Exact Mass379.21
IUPAC Name(Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
SMILESC/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NC(C)C
InChIInChI=1S/C20H28BF2NO3/c1-13(2)24-17(25)20(22,23)14(3)16(15-11-9-8-10-12-15)21-26-18(4,5)19(6,7)27-21/h8-13H,1-7H3,(H,24,25)/b16-14+
InChIKeyRJUCGZXSEWSFEN-JQIJEIRASA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N,N-diethyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976353
(Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976355
(Z)-N-benzyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 154711413
(Z)-N-cyclohexyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 154711601
N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide
CID 154713232
2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 154713271
2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 155929581
N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide
CID 162416438
2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 164681013
N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide
CID 164684084
N-[3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide
CID 164686415
N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 164687237

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide?
The IUPAC name of (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide (CID 154718490) is (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide.
What is the SMILES notation for (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide?
The canonical SMILES for (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide is C/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NC(C)C.
What is the InChIKey of (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide?
The InChIKey is RJUCGZXSEWSFEN-JQIJEIRASA-N. The full InChI is InChI=1S/C20H28BF2NO3/c1-13(2)24-17(25)20(22,23)14(3)16(15-11-9-8-10-12-15)21-26-18(4,5)19(6,7)27-21/h8-13H,1-7H3,(H,24,25)/b16-14+.
What are the key properties of (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide?
(Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide has a molecular weight of 379.26 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide is sourced from PubChem (CID 154718490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).