N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide

C25H24FN3O5 — CID 23860772

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
SMILESO=C1CC(N(CCC2=CCCCC2)C(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O5/c26-19-9-11-20(12-10-19)28-23(30)16-22(25(28)32)27(14-13-17-5-2-1-3-6-17)24(31)18-7-4-8-21(15-18)29(33)34/h4-5,7-12,15,22H,1-3,6,13-14,16H2
InChIKeyZHTKMXTUVNTZNI-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.40
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide

N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide (PubChem CID 23860772) has the molecular formula C25H24FN3O5 and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
PubChem CID23860772
Molecular FormulaC25H24FN3O5
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
SMILESO=C1CC(N(CCC2=CCCCC2)C(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O5/c26-19-9-11-20(12-10-19)28-23(30)16-22(25(28)32)27(14-13-17-5-2-1-3-6-17)24(31)18-7-4-8-21(15-18)29(33)34/h4-5,7-12,15,22H,1-3,6,13-14,16H2
InChIKeyZHTKMXTUVNTZNI-UHFFFAOYSA-N
XLogP4.40
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23860842
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide
CID 23972555
N-[2-(cyclohexen-1-yl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methylbenzamide
CID 23972636
N-[2-(cyclohexen-1-yl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-fluorobenzamide
CID 23888489
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23888598
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23888543
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25046459
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25037176
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 23774484
2-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 23802075
N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetamide
CID 23859165
methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743911

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide (CID 23860772) is N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide is O=C1CC(N(CCC2=CCCCC2)C(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
The InChIKey is ZHTKMXTUVNTZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5/c26-19-9-11-20(12-10-19)28-23(30)16-22(25(28)32)27(14-13-17-5-2-1-3-6-17)24(31)18-7-4-8-21(15-18)29(33)34/h4-5,7-12,15,22H,1-3,6,13-14,16H2.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide has a molecular weight of 465.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 23860772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).