N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide

C24H19F3N2O3 — CID 91969774

IUPACN-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
SMILESCc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C24H19F3N2O3/c1-16-11-13-17(14-12-16)15-20(29-22(30)18-7-3-2-4-8-18)23(31)28-19-9-5-6-10-21(19)32-24(25,26)27/h2-15H,1H3,(H,28,31)(H,29,30)
InChIKeyMWXFQZWFKKFXKP-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.30
Rot. Bonds6

About N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide

N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (PubChem CID 91969774) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
PubChem CID91969774
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC NameN-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
SMILESCc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C24H19F3N2O3/c1-16-11-13-17(14-12-16)15-20(29-22(30)18-7-3-2-4-8-18)23(31)28-19-9-5-6-10-21(19)32-24(25,26)27/h2-15H,1H3,(H,28,31)(H,29,30)
InChIKeyMWXFQZWFKKFXKP-UHFFFAOYSA-N
XLogP5.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 124922252
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413
N-[(Z)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5443009
4-methyl-N-[(E)-3-(2-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6147985
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797
N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 91969772
N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 87047986
N-[(E)-3-(2-aminoanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 13185213
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2860798
N-[3-(2-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
CID 2858995
N-[(E)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1218137

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (CID 91969774) is N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The InChIKey is MWXFQZWFKKFXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c1-16-11-13-17(14-12-16)15-20(29-22(30)18-7-3-2-4-8-18)23(31)28-19-9-5-6-10-21(19)32-24(25,26)27/h2-15H,1H3,(H,28,31)(H,29,30).
What are the key properties of N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide has a molecular weight of 440.42 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 91969774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).