benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate

C24H18F3NO4 — CID 44557730

IUPACbenzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
SMILESO=C(NC(C(=O)OCc1ccccc1)C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)19-13-11-18(12-14-19)22(30)28-20(21(29)17-9-5-2-6-10-17)23(31)32-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,28,30)
InChIKeySXGCNLATSSSUCC-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.43
Rot. Bonds7

About benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate

benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 44557730) has the molecular formula C24H18F3NO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID44557730
Molecular FormulaC24H18F3NO4
Molecular Weight441.41 g/mol
Exact Mass441.12
IUPAC Namebenzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
SMILESO=C(NC(C(=O)OCc1ccccc1)C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)19-13-11-18(12-14-19)22(30)28-20(21(29)17-9-5-2-6-10-17)23(31)32-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,28,30)
InChIKeySXGCNLATSSSUCC-UHFFFAOYSA-N
XLogP4.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate
CID 44557729
benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate
CID 44557665
benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate
CID 44557732
N-(2-phenylmethoxyphenyl)-4-(trifluoromethyl)benzamide
CID 141040203
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
CID 175394574
CID 175394574
benzyl (2R)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 102178448

Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate (CID 44557730) is benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate is O=C(NC(C(=O)OCc1ccccc1)C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is SXGCNLATSSSUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO4/c25-24(26,27)19-13-11-18(12-14-19)22(30)28-20(21(29)17-9-5-2-6-10-17)23(31)32-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,28,30).
What are the key properties of benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 441.41 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 44557730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).