N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide

C22H22F3N3O3 — CID 46558352

IUPACN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C22H22F3N3O3/c1-3-12-28(13-18(29)27-17-10-9-16(23)20(24)21(17)25)19(30)11-6-14-4-7-15(8-5-14)22(31)26-2/h4-11H,3,12-13H2,1-2H3,(H,26,31)(H,27,29)/b11-6+
InChIKeyLHVHRNHCYMXUMV-IZZDOVSWSA-N
MW433.43 g/mol
LogP3.35
Rot. Bonds8

About N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide

N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide (PubChem CID 46558352) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide
PubChem CID46558352
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC NameN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C22H22F3N3O3/c1-3-12-28(13-18(29)27-17-10-9-16(23)20(24)21(17)25)19(30)11-6-14-4-7-15(8-5-14)22(31)26-2/h4-11H,3,12-13H2,1-2H3,(H,26,31)(H,27,29)/b11-6+
InChIKeyLHVHRNHCYMXUMV-IZZDOVSWSA-N
XLogP3.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 74268753
(E)-3-(furan-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylprop-2-enamide
CID 26730638
4-iodo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773080
3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
(E)-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propyl-3-pyridin-4-ylprop-2-enamide
CID 60553668
2-methyl-3-(methylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpropanamide;hydrochloride
CID 119682430
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 27773087
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyrrolidine-3-carboxamide
CID 119682443
3-acetamido-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773105
3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773146
2-[(2-methylphenyl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 24566253

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide (CID 46558352) is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccc(C(=O)NC)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide?
The InChIKey is LHVHRNHCYMXUMV-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-3-12-28(13-18(29)27-17-10-9-16(23)20(24)21(17)25)19(30)11-6-14-4-7-15(8-5-14)22(31)26-2/h4-11H,3,12-13H2,1-2H3,(H,26,31)(H,27,29)/b11-6+.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide?
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide has a molecular weight of 433.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide is sourced from PubChem (CID 46558352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).