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

C17H9Cl2F3N2O2 — CID 15181235

IUPAC2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESN#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H9Cl2F3N2O2/c18-13-6-1-9(7-14(13)19)15(25)12(8-23)16(26)24-11-4-2-10(3-5-11)17(20,21)22/h1-7,12H,(H,24,26)
InChIKeyRBYUOATZIZJKAD-UHFFFAOYSA-N
MW401.17 g/mol
LogP4.97
Rot. Bonds4

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

2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 15181235) has the molecular formula C17H9Cl2F3N2O2 and a molecular weight of 401.17 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID15181235
Molecular FormulaC17H9Cl2F3N2O2
Molecular Weight401.17 g/mol
Exact Mass400.00
IUPAC Name2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESN#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H9Cl2F3N2O2/c18-13-6-1-9(7-14(13)19)15(25)12(8-23)16(26)24-11-4-2-10(3-5-11)17(20,21)22/h1-7,12H,(H,24,26)
InChIKeyRBYUOATZIZJKAD-UHFFFAOYSA-N
XLogP4.97
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate
CID 15181312
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 57120566
N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15181275
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide
CID 166896953
3,4-dichloro-N-[3-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198273
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 98448720
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2-methylpropanoylamino)benzamide
CID 1214413

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide (CID 15181235) is 2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide is N#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is RBYUOATZIZJKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O2/c18-13-6-1-9(7-14(13)19)15(25)12(8-23)16(26)24-11-4-2-10(3-5-11)17(20,21)22/h1-7,12H,(H,24,26).
What are the key properties of 2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 401.17 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 15181235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).