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

C28H28FNO3 — CID 87267068

IUPACN-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
SMILESCc1ccc(NC(=O)C(C(=O)C(C)C)C(C(=O)c2ccc(F)cc2)c2ccccc2)c(C)c1
InChIInChI=1S/C28H28FNO3/c1-17(2)26(31)25(28(33)30-23-15-10-18(3)16-19(23)4)24(20-8-6-5-7-9-20)27(32)21-11-13-22(29)14-12-21/h5-17,24-25H,1-4H3,(H,30,33)
InChIKeyABRNNRUTBPBHSA-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.89
Rot. Bonds8

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

N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide (PubChem CID 87267068) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
PubChem CID87267068
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC NameN-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
SMILESCc1ccc(NC(=O)C(C(=O)C(C)C)C(C(=O)c2ccc(F)cc2)c2ccccc2)c(C)c1
InChIInChI=1S/C28H28FNO3/c1-17(2)26(31)25(28(33)30-23-15-10-18(3)16-19(23)4)24(20-8-6-5-7-9-20)27(32)21-11-13-22(29)14-12-21/h5-17,24-25H,1-4H3,(H,30,33)
InChIKeyABRNNRUTBPBHSA-UHFFFAOYSA-N
XLogP5.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.89
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
N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
CID 163547929
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
(2S)-N-(2,4-dimethylphenyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248607
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-chloro-N-(4-fluoro-2-methylphenyl)-2-phenylacetamide
CID 43212453
N-(2,4-dimethylphenyl)-2-phenylbutanamide
CID 2886746
1-(2,4-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116714
4-N-(2,4-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049592
1-(2,4-dimethylphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 40629630
N-(2,4-dimethylphenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11841736

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide (CID 87267068) is N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide is Cc1ccc(NC(=O)C(C(=O)C(C)C)C(C(=O)c2ccc(F)cc2)c2ccccc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide?
The InChIKey is ABRNNRUTBPBHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO3/c1-17(2)26(31)25(28(33)30-23-15-10-18(3)16-19(23)4)24(20-8-6-5-7-9-20)27(32)21-11-13-22(29)14-12-21/h5-17,24-25H,1-4H3,(H,30,33).
What are the key properties of N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide?
N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide has a molecular weight of 445.53 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide is sourced from PubChem (CID 87267068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).