2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide

C23H28FNO2 — CID 123756370

IUPAC2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#Cc1cccc(F)c1)=CC=C(C(=O)NC(C)(C)CO)C(C)CC
InChIInChI=1S/C23H28FNO2/c1-6-17(3)21(22(27)25-23(4,5)16-26)14-13-18(7-2)11-12-19-9-8-10-20(24)15-19/h7-10,13-15,17,26H,2,6,16H2,1,3-5H3,(H,25,27)
InChIKeyQVZPAAWZDIASQI-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.15
Rot. Bonds7

About 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide

2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide (PubChem CID 123756370) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide.

Molecular Properties

Compound Name2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide
PubChem CID123756370
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#Cc1cccc(F)c1)=CC=C(C(=O)NC(C)(C)CO)C(C)CC
InChIInChI=1S/C23H28FNO2/c1-6-17(3)21(22(27)25-23(4,5)16-26)14-13-18(7-2)11-12-19-9-8-10-20(24)15-19/h7-10,13-15,17,26H,2,6,16H2,1,3-5H3,(H,25,27)
InChIKeyQVZPAAWZDIASQI-UHFFFAOYSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Cinnamamide, N-(1,1-dimethyl-2-hydroxyethyl)-
CID 6434080
4-fluoro-N-(2-hydroxy-1,1-dimethylethyl)benzamide
CID 884880
2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 639975
Cinnamamide, N-(2-hydroxy-1-hydroxymethyl-1-methylethyl)-
CID 6434085
(E)-N-(1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl)-4-oxo-6-phenylhex-5-enamide (3b)
CID 71660998
(E)-N-(1,3-Dihydroxy-2-(hydroxymethylpropan-2-yl)-4-oxo-6-p-tolylhex-5-enamide (3e)
CID 71660999
2-fluoro-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]benzamide
CID 1106120
(4-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)-isopropyl]carboxamide
CID 3613911
3,3-bis(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 9797708
N-(2-Hydroxy-1,1-dimethylethyl)-2,4-difluorobenzamide
CID 9837497
3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 14002104
N-(2-hydroxy-1,1-dimethyethyl)-2-fluoro-4-(3-hydroxy-1-propynyl) benzamide
CID 18738345

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide?
The IUPAC name of 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide (CID 123756370) is 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide.
What is the SMILES notation for 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide?
The canonical SMILES for 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide is C=CC(C#Cc1cccc(F)c1)=CC=C(C(=O)NC(C)(C)CO)C(C)CC.
What is the InChIKey of 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide?
The InChIKey is QVZPAAWZDIASQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-6-17(3)21(22(27)25-23(4,5)16-26)14-13-18(7-2)11-12-19-9-8-10-20(24)15-19/h7-10,13-15,17,26H,2,6,16H2,1,3-5H3,(H,25,27).
What are the key properties of 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide?
2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide has a molecular weight of 369.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)hepta-2,4,6-trienamide is sourced from PubChem (CID 123756370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).