2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide

C25H19F3N2O4 — CID 57120566

IUPAC2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESN#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C25H19F3N2O4/c26-25(27,28)18-8-10-19(11-9-18)30-24(32)22(16-29)23(31)17-6-12-21(13-7-17)34-15-14-33-20-4-2-1-3-5-20/h1-13,22H,14-15H2,(H,30,32)
InChIKeyILDMVGYIMKKCGC-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.12
Rot. Bonds9

About 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide

2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 57120566) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID57120566
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESN#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C25H19F3N2O4/c26-25(27,28)18-8-10-19(11-9-18)30-24(32)22(16-29)23(31)17-6-12-21(13-7-17)34-15-14-33-20-4-2-1-3-5-20/h1-13,22H,14-15H2,(H,30,32)
InChIKeyILDMVGYIMKKCGC-UHFFFAOYSA-N
XLogP5.12
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate
CID 15181312
2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 47052858
2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide
CID 54016391
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
N-(4-ethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952680
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 132571444
2-[(Z)-[amino-(4-phenylmethoxyphenyl)methylidene]amino]oxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 166375707
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 57120566) is 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide is N#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ILDMVGYIMKKCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c26-25(27,28)18-8-10-19(11-9-18)30-24(32)22(16-29)23(31)17-6-12-21(13-7-17)34-15-14-33-20-4-2-1-3-5-20/h1-13,22H,14-15H2,(H,30,32).
What are the key properties of 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 468.43 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 57120566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).