2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide

C26H26FNO3 — CID 163978424

IUPAC2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
SMILESCC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)C1=CCC(F)C=C1)c1ccccc1
InChIInChI=1S/C26H26FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-15,17,20,22-23H,16H2,1-2H3,(H,28,31)
InChIKeySWFJEQPMOGZHQV-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.04
Rot. Bonds8

About 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide

2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide (PubChem CID 163978424) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide.

Molecular Properties

Compound Name2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
PubChem CID163978424
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
SMILESCC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)C1=CCC(F)C=C1)c1ccccc1
InChIInChI=1S/C26H26FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-15,17,20,22-23H,16H2,1-2H3,(H,28,31)
InChIKeySWFJEQPMOGZHQV-UHFFFAOYSA-N
XLogP5.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 134842070
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;4-methyl-3-oxo-2-(2-oxo-1,2-diphenylethyl)-N-phenylpentanamide
CID 159416440
N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
CID 163547929
N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
CID 87267068
dimethyl-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]azanium
CID 4173058
2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 11283864
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N-phenylpropanamide
CID 115454689
diethyl-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]azanium
CID 4173131
2-(3,5-dimethylpiperidin-1-yl)-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
CID 4130031
4-methyl-3-oxo-N,2-diphenylhex-5-enamide
CID 174817728
2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide
CID 163810301

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide?
The IUPAC name of 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide (CID 163978424) is 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide.
What is the SMILES notation for 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide?
The canonical SMILES for 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide is CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)C1=CCC(F)C=C1)c1ccccc1.
What is the InChIKey of 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide?
The InChIKey is SWFJEQPMOGZHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-15,17,20,22-23H,16H2,1-2H3,(H,28,31).
What are the key properties of 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide?
2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide has a molecular weight of 419.50 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide is sourced from PubChem (CID 163978424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).