2-bromo-N-[(E)-1-cyclopropyl-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

C25H18BrCl3F6N2O2 — CID 76903367

IUPAC2-bromo-N-[(E)-1-cyclopropyl-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
SMILESO=C(NCC(F)(F)F)/C(=C\C1CC1)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C25H18BrCl3F6N2O2/c26-17-7-12(4-6-16(25(33,34)35)14-9-18(27)21(29)19(28)10-14)3-5-15(17)22(38)37-20(8-13-1-2-13)23(39)36-11-24(30,31)32/h3-10,13,16H,1-2,11H2,(H,36,39)(H,37,38)/b6-4+,20-8+
InChIKeyRTFFDYIQLPYWBO-FYUWBRCQSA-N
MW678.68 g/mol
LogP8.47
Rot. Bonds8

About 2-bromo-N-[(E)-1-cyclopropyl-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-bromo-N-[(E)-1-cyclopropyl-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 76903367) has the molecular formula C25H18BrCl3F6N2O2 and a molecular weight of 678.68 g/mol. Its IUPAC name is 2-bromo-N-[(E)-1-cyclopropyl-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-bromo-N-[(E)-1-cyclopropyl-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 CID76903367
Molecular FormulaC25H18BrCl3F6N2O2
Molecular Weight678.68 g/mol
Exact Mass675.95
IUPAC Name2-bromo-N-[(E)-1-cyclopropyl-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
SMILESO=C(NCC(F)(F)F)/C(=C\C1CC1)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C25H18BrCl3F6N2O2/c26-17-7-12(4-6-16(25(33,34)35)14-9-18(27)21(29)19(28)10-14)3-5-15(17)22(38)37-20(8-13-1-2-13)23(39)36-11-24(30,31)32/h3-10,13,16H,1-2,11H2,(H,36,39)(H,37,38)/b6-4+,20-8+
InChIKeyRTFFDYIQLPYWBO-FYUWBRCQSA-N
XLogP8.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.68
LogP ≤ 58.47
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-[(E)-1-cyclopropyl-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-bromo-N-[(E)-1-cyclopropyl-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 76903367) is 2-bromo-N-[(E)-1-cyclopropyl-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-bromo-N-[(E)-1-cyclopropyl-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-bromo-N-[(E)-1-cyclopropyl-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 O=C(NCC(F)(F)F)/C(=C\C1CC1)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[(E)-1-cyclopropyl-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 RTFFDYIQLPYWBO-FYUWBRCQSA-N. The full InChI is InChI=1S/C25H18BrCl3F6N2O2/c26-17-7-12(4-6-16(25(33,34)35)14-9-18(27)21(29)19(28)10-14)3-5-15(17)22(38)37-20(8-13-1-2-13)23(39)36-11-24(30,31)32/h3-10,13,16H,1-2,11H2,(H,36,39)(H,37,38)/b6-4+,20-8+.
What are the key properties of 2-bromo-N-[(E)-1-cyclopropyl-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-bromo-N-[(E)-1-cyclopropyl-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 678.68 g/mol, XLogP of 8.47, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-1-cyclopropyl-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 76903367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).