N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide

C26H26FNO3 — CID 163547929

IUPACN-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
SMILESCC(C)C(=O)C(C(=O)NC1=CC=CCC1)C(C(=O)c1ccc(F)cc1)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/h3-7,9-11,13-17,22-23H,8,12H2,1-2H3,(H,28,31)
InChIKeyFGQFDXSSZHUQQN-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.98
Rot. Bonds8

About N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide

N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide (PubChem CID 163547929) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
PubChem CID163547929
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC NameN-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
SMILESCC(C)C(=O)C(C(=O)NC1=CC=CCC1)C(C(=O)c1ccc(F)cc1)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/h3-7,9-11,13-17,22-23H,8,12H2,1-2H3,(H,28,31)
InChIKeyFGQFDXSSZHUQQN-UHFFFAOYSA-N
XLogP4.98
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.98
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-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
CID 87267068
2-[2-(3,4-difluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;5-methyl-1,2-diphenyl-3-(2-phenylacetyl)hexane-1,4-dione
CID 161098700
1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 163978424
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
4-fluoro-N-[(1S)-1-phenylpropyl]benzamide
CID 781115
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
2-[2,2-bis(ethylsulfanyl)-2-(4-fluorophenyl)-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 11283864
5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate
CID 161139538
2-cyano-3-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)propanamide
CID 51086385

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide (CID 163547929) is N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide is CC(C)C(=O)C(C(=O)NC1=CC=CCC1)C(C(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide?
The InChIKey is FGQFDXSSZHUQQN-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/h3-7,9-11,13-17,22-23H,8,12H2,1-2H3,(H,28,31).
What are the key properties of N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide?
N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide has a molecular weight of 419.50 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide is sourced from PubChem (CID 163547929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).