(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

C23H32BF2NO3 — CID 154711601

IUPAC(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
SMILESC/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32BF2NO3/c1-16(23(25,26)20(28)27-18-14-10-7-11-15-18)19(17-12-8-6-9-13-17)24-29-21(2,3)22(4,5)30-24/h6,8-9,12-13,18H,7,10-11,14-15H2,1-5H3,(H,27,28)/b19-16+
InChIKeyOFSFHJSMOFZOKD-KNTRCKAVSA-N
MW419.32 g/mol
LogP5.18
Rot. Bonds5

About (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

(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 (PubChem CID 154711601) has the molecular formula C23H32BF2NO3 and a molecular weight of 419.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154711601
Molecular FormulaC23H32BF2NO3
Molecular Weight419.32 g/mol
Exact Mass419.24
IUPAC Name(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
SMILESC/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32BF2NO3/c1-16(23(25,26)20(28)27-18-14-10-7-11-15-18)19(17-12-8-6-9-13-17)24-29-21(2,3)22(4,5)30-24/h6,8-9,12-13,18H,7,10-11,14-15H2,1-5H3,(H,27,28)/b19-16+
InChIKeyOFSFHJSMOFZOKD-KNTRCKAVSA-N
XLogP5.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.18
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-Butenamide, N-cyclohexyl-3-methyl-4-phenyl-
CID 6442278
(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
(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-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
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
(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
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-[(S)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 164681255
N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide
CID 164684084

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NC1CCCCC1.
What is the InChIKey of (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?
The InChIKey is OFSFHJSMOFZOKD-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H32BF2NO3/c1-16(23(25,26)20(28)27-18-14-10-7-11-15-18)19(17-12-8-6-9-13-17)24-29-21(2,3)22(4,5)30-24/h6,8-9,12-13,18H,7,10-11,14-15H2,1-5H3,(H,27,28)/b19-16+.
What are the key properties of (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?
(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 has a molecular weight of 419.32 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154711601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).