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

C52H49FN2O6 — CID 159416440

IUPAC2-[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
SMILESCC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1.CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24FNO3.C26H25NO3/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;1-18(2)24(28)23(26(30)27-21-16-10-5-11-17-21)22(19-12-6-3-7-13-19)25(29)20-14-8-4-9-15-20/h3-17,22-23H,1-2H3,(H,28,31);3-18,22-23H,1-2H3,(H,27,30)
InChIKeyLPFJJFKUJUIYQV-UHFFFAOYSA-N
MW816.97 g/mol
LogP10.41
Rot. Bonds16

About 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

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 (PubChem CID 159416440) has the molecular formula C52H49FN2O6 and a molecular weight of 816.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159416440
Molecular FormulaC52H49FN2O6
Molecular Weight816.97 g/mol
Exact Mass816.36
IUPAC Name2-[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
SMILESCC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1.CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24FNO3.C26H25NO3/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;1-18(2)24(28)23(26(30)27-21-16-10-5-11-17-21)22(19-12-6-3-7-13-19)25(29)20-14-8-4-9-15-20/h3-17,22-23H,1-2H3,(H,28,31);3-18,22-23H,1-2H3,(H,27,30)
InChIKeyLPFJJFKUJUIYQV-UHFFFAOYSA-N
XLogP10.41
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.97
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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
N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
CID 87267068
N-cyclohexa-1,3-dien-1-yl-2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanamide
CID 163547929
2-[2-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 163978424
1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
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-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide
CID 163810301
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
(2S)-2-(3-benzoylphenyl)-N-(4-fluorophenyl)propanamide
CID 837003
2-chloro-N-(4-fluorophenyl)-3-oxo-3-phenylpropanamide
CID 4736856

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1.CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LPFJJFKUJUIYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO3.C26H25NO3/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;1-18(2)24(28)23(26(30)27-21-16-10-5-11-17-21)22(19-12-6-3-7-13-19)25(29)20-14-8-4-9-15-20/h3-17,22-23H,1-2H3,(H,28,31);3-18,22-23H,1-2H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 816.97 g/mol, XLogP of 10.41, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159416440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).