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

C23H16BrCl3F6N2O2 — CID 76902990

IUPAC2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)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)cc1Br)C(=O)NC(C)C(F)(F)F
InChIInChI=1S/C23H16BrCl3F6N2O2/c1-10(20(36)35-11(2)22(28,29)30)34-21(37)14-5-3-12(7-16(14)24)4-6-15(23(31,32)33)13-8-17(25)19(27)18(26)9-13/h3-9,11,15H,1H2,2H3,(H,34,37)(H,35,36)/b6-4+
InChIKeyZOBALYOKRHZLIV-GQCTYLIASA-N
MW652.64 g/mol
LogP8.08
Rot. Bonds7

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

2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 76902990) has the molecular formula C23H16BrCl3F6N2O2 and a molecular weight of 652.64 g/mol. Its IUPAC name is 2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID76902990
Molecular FormulaC23H16BrCl3F6N2O2
Molecular Weight652.64 g/mol
Exact Mass649.94
IUPAC Name2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)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)cc1Br)C(=O)NC(C)C(F)(F)F
InChIInChI=1S/C23H16BrCl3F6N2O2/c1-10(20(36)35-11(2)22(28,29)30)34-21(37)14-5-3-12(7-16(14)24)4-6-15(23(31,32)33)13-8-17(25)19(27)18(26)9-13/h3-9,11,15H,1H2,2H3,(H,34,37)(H,35,36)/b6-4+
InChIKeyZOBALYOKRHZLIV-GQCTYLIASA-N
XLogP8.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 58.08
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-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)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-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 76902990) is 2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)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-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)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-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)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)cc1Br)C(=O)NC(C)C(F)(F)F.
What is the InChIKey of 2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is ZOBALYOKRHZLIV-GQCTYLIASA-N. The full InChI is InChI=1S/C23H16BrCl3F6N2O2/c1-10(20(36)35-11(2)22(28,29)30)34-21(37)14-5-3-12(7-16(14)24)4-6-15(23(31,32)33)13-8-17(25)19(27)18(26)9-13/h3-9,11,15H,1H2,2H3,(H,34,37)(H,35,36)/b6-4+.
What are the key properties of 2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)prop-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)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 652.64 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)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 76902990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).