N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide

C20H20F2N2O2 — CID 91547514

IUPACN-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide
SMILES[H]/N=C(\CC(=O)CC(C)(F)F)c1ccc(C(=O)NC2=CC=CCC=C2)cc1
InChIInChI=1S/C20H20F2N2O2/c1-20(21,22)13-17(25)12-18(23)14-8-10-15(11-9-14)19(26)24-16-6-4-2-3-5-7-16/h2,4-11,23H,3,12-13H2,1H3,(H,24,26)/b23-18+
InChIKeyZCULPNUILULRMK-PTGBLXJZSA-N
MW358.39 g/mol
LogP4.19
Rot. Bonds7

About N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide

N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide (PubChem CID 91547514) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide.

Molecular Properties

Compound NameN-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide
PubChem CID91547514
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide
SMILES[H]/N=C(\CC(=O)CC(C)(F)F)c1ccc(C(=O)NC2=CC=CCC=C2)cc1
InChIInChI=1S/C20H20F2N2O2/c1-20(21,22)13-17(25)12-18(23)14-8-10-15(11-9-14)19(26)24-16-6-4-2-3-5-7-16/h2,4-11,23H,3,12-13H2,1H3,(H,24,26)/b23-18+
InChIKeyZCULPNUILULRMK-PTGBLXJZSA-N
XLogP4.19
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 44438410
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CID 134387047
N-(3-oxo-5-propan-2-ylcyclohexen-1-yl)-4-(trifluoromethyl)benzamide
CID 168288034
N-[1-(4-Acetylphenyl)ethenyl]acetamide
CID 24873963
N-[5-(3-cyclopropylpropanoyl)-2H-pyrrol-4-yl]-2,6-difluorobenzamide
CID 58091131
N-[5-(3-cyclohexylpropanoyl)-2H-pyrrol-4-yl]-2,6-difluorobenzamide
CID 59156549
3,4-dimethyl-N-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-3-yl]benzamide
CID 89419793
ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate
CID 123726631
ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hept-4-en-3-ylidene]carbamate
CID 123966314
N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide
CID 129203316
N-(3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide
CID 134387045
N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide
CID 134387048

Frequently Asked Questions

What is the IUPAC name of N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide?
The IUPAC name of N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide (CID 91547514) is N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide.
What is the SMILES notation for N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide?
The canonical SMILES for N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide is [H]/N=C(\CC(=O)CC(C)(F)F)c1ccc(C(=O)NC2=CC=CCC=C2)cc1.
What is the InChIKey of N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide?
The InChIKey is ZCULPNUILULRMK-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-20(21,22)13-17(25)12-18(23)14-8-10-15(11-9-14)19(26)24-16-6-4-2-3-5-7-16/h2,4-11,23H,3,12-13H2,1H3,(H,24,26)/b23-18+.
What are the key properties of N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide?
N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide has a molecular weight of 358.39 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide is sourced from PubChem (CID 91547514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).