N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide

C13H12F3NO3 — CID 54253391

IUPACN-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-8(18)17-10(7-9-5-3-2-4-6-9)11(19)12(20)13(14,15)16/h2-6,10H,7H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyQYINCHZWONOSQX-JTQLQIEISA-N
MW287.24 g/mol
LogP1.43
Rot. Bonds5

About N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide

N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide (PubChem CID 54253391) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide
PubChem CID54253391
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC NameN-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-8(18)17-10(7-9-5-3-2-4-6-9)11(19)12(20)13(14,15)16/h2-6,10H,7H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyQYINCHZWONOSQX-JTQLQIEISA-N
XLogP1.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Cyclo(-Gly-Phe)
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Leucyl-phenylalanine amide
CID 3082491
Acetamide, N-[2-oxo-1-(phenylmethyl)propyl]-
CID 227936
N-(pentan-2-yl)-2-phenylacetamide
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N-acetyl-phenylalanyl-glycine-nitrile
CID 11086036
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,7-dimethyl-1,4-diazepan-2-one
CID 11417008
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 11475797
5-Methyl diazepanone 13b
CID 21045424
(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
CID 23646444

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide?
The IUPAC name of N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide (CID 54253391) is N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide?
The InChIKey is QYINCHZWONOSQX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-8(18)17-10(7-9-5-3-2-4-6-9)11(19)12(20)13(14,15)16/h2-6,10H,7H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide?
N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide has a molecular weight of 287.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5,5,5-trifluoro-3,4-dioxo-1-phenylpentan-2-yl]acetamide is sourced from PubChem (CID 54253391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).