(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

C24H28BF2NO3 — CID 154711413

IUPAC(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
SMILESC/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C24H28BF2NO3/c1-17(24(26,27)21(29)28-16-18-12-8-6-9-13-18)20(19-14-10-7-11-15-19)25-30-22(2,3)23(4,5)31-25/h6-15H,16H2,1-5H3,(H,28,29)/b20-17+
InChIKeyJQXPRXARWWIRKR-LVZFUZTISA-N
MW427.30 g/mol
LogP5.04
Rot. Bonds6

About (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

(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 (PubChem CID 154711413) has the molecular formula C24H28BF2NO3 and a molecular weight of 427.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154711413
Molecular FormulaC24H28BF2NO3
Molecular Weight427.30 g/mol
Exact Mass427.21
IUPAC Name(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
SMILESC/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C24H28BF2NO3/c1-17(24(26,27)21(29)28-16-18-12-8-6-9-13-18)20(19-14-10-7-11-15-19)25-30-22(2,3)23(4,5)31-25/h6-15H,16H2,1-5H3,(H,28,29)/b20-17+
InChIKeyJQXPRXARWWIRKR-LVZFUZTISA-N
XLogP5.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(Benzylamino-1-carbonyl)phenyl]boronic acid pinacol ester
CID 46739040
(4-(Benzylamino-1-carbonyl)phenyl)boronic acid pinacol ester
CID 46739041
N-[(R)-(2-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide
CID 71578950
N-(2,2-difluoro-1,2-diphenylethyl)propanamide
CID 134936951
N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide
CID 135024728
(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
(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 138980771
(1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide
CID 139188876
(E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146167155
(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
tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 154712253

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is JQXPRXARWWIRKR-LVZFUZTISA-N. The full InChI is InChI=1S/C24H28BF2NO3/c1-17(24(26,27)21(29)28-16-18-12-8-6-9-13-18)20(19-14-10-7-11-15-19)25-30-22(2,3)23(4,5)31-25/h6-15H,16H2,1-5H3,(H,28,29)/b20-17+.
What are the key properties of (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?
(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 has a molecular weight of 427.30 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154711413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).