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

C24H18F3NO5 — CID 44557665

IUPACbenzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate
SMILESO=C(NC(C(=O)OCc1ccccc1)C(=O)c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H18F3NO5/c25-24(26,27)33-19-14-8-7-13-18(19)22(30)28-20(21(29)17-11-5-2-6-12-17)23(31)32-15-16-9-3-1-4-10-16/h1-14,20H,15H2,(H,28,30)
InChIKeyNBGDEBCYSGXESV-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.31
Rot. Bonds8

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

benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate (PubChem CID 44557665) has the molecular formula C24H18F3NO5 and a molecular weight of 457.40 g/mol. Its IUPAC name is benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate
PubChem CID44557665
Molecular FormulaC24H18F3NO5
Molecular Weight457.40 g/mol
Exact Mass457.11
IUPAC Namebenzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate
SMILESO=C(NC(C(=O)OCc1ccccc1)C(=O)c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H18F3NO5/c25-24(26,27)33-19-14-8-7-13-18(19)22(30)28-20(21(29)17-11-5-2-6-12-17)23(31)32-15-16-9-3-1-4-10-16/h1-14,20H,15H2,(H,28,30)
InChIKeyNBGDEBCYSGXESV-UHFFFAOYSA-N
XLogP4.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 44557730
benzyl 2-[(2-methoxybenzoyl)amino]-3-(2-methoxyphenyl)-3-oxopropanoate
CID 44557800
benzyl 2-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate
CID 44557729
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
N-(3-methylbutan-2-yl)-2-(trifluoromethoxy)benzamide
CID 164554378
benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate
CID 44557732
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
[[2-(trifluoromethoxy)benzoyl]amino] 2,2,2-trifluoroacetate
CID 141176315
2-(trifluoromethoxy)benzoate
CID 6933714
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate
CID 118515350
benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate
CID 51002849

Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate?
The IUPAC name of benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate (CID 44557665) is benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate?
The canonical SMILES for benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate is O=C(NC(C(=O)OCc1ccccc1)C(=O)c1ccccc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate?
The InChIKey is NBGDEBCYSGXESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5/c25-24(26,27)33-19-14-8-7-13-18(19)22(30)28-20(21(29)17-11-5-2-6-12-17)23(31)32-15-16-9-3-1-4-10-16/h1-14,20H,15H2,(H,28,30).
What are the key properties of benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate?
benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate has a molecular weight of 457.40 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate is sourced from PubChem (CID 44557665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).