2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H17Cl3F6N2O2 — CID 76902987

IUPAC2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESC=C(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C)C(=O)NCC(F)(F)F
InChIInChI=1S/C23H17Cl3F6N2O2/c1-11-7-13(3-5-15(11)21(36)34-12(2)20(35)33-10-22(27,28)29)4-6-16(23(30,31)32)14-8-17(24)19(26)18(25)9-14/h3-9,16H,2,10H2,1H3,(H,33,35)(H,34,36)/b6-4+
InChIKeyZMYGOFZOPFHZPD-GQCTYLIASA-N
MW573.75 g/mol
LogP7.24
Rot. Bonds7

About 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 76902987) has the molecular formula C23H17Cl3F6N2O2 and a molecular weight of 573.75 g/mol. Its IUPAC name is 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID76902987
Molecular FormulaC23H17Cl3F6N2O2
Molecular Weight573.75 g/mol
Exact Mass572.03
IUPAC Name2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESC=C(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C)C(=O)NCC(F)(F)F
InChIInChI=1S/C23H17Cl3F6N2O2/c1-11-7-13(3-5-15(11)21(36)34-12(2)20(35)33-10-22(27,28)29)4-6-16(23(30,31)32)14-8-17(24)19(26)18(25)9-14/h3-9,16H,2,10H2,1H3,(H,33,35)(H,34,36)/b6-4+
InChIKeyZMYGOFZOPFHZPD-GQCTYLIASA-N
XLogP7.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.75
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 76902987) is 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is C=C(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is ZMYGOFZOPFHZPD-GQCTYLIASA-N. The full InChI is InChI=1S/C23H17Cl3F6N2O2/c1-11-7-13(3-5-15(11)21(36)34-12(2)20(35)33-10-22(27,28)29)4-6-16(23(30,31)32)14-8-17(24)19(26)18(25)9-14/h3-9,16H,2,10H2,1H3,(H,33,35)(H,34,36)/b6-4+.
What are the key properties of 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 573.75 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 76902987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).