2-chloro-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

C22H14Cl4F6N2O2 — CID 76902988

IUPAC2-chloro-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)cc1Cl)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H14Cl4F6N2O2/c1-10(19(35)33-9-21(27,28)29)34-20(36)13-4-2-11(6-15(13)23)3-5-14(22(30,31)32)12-7-16(24)18(26)17(25)8-12/h2-8,14H,1,9H2,(H,33,35)(H,34,36)/b5-3+
InChIKeyNARZIHJCWYEWHN-HWKANZROSA-N
MW594.17 g/mol
LogP7.58
Rot. Bonds7

About 2-chloro-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-chloro-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 76902988) has the molecular formula C22H14Cl4F6N2O2 and a molecular weight of 594.17 g/mol. Its IUPAC name is 2-chloro-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-chloro-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 CID76902988
Molecular FormulaC22H14Cl4F6N2O2
Molecular Weight594.17 g/mol
Exact Mass591.97
IUPAC Name2-chloro-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)cc1Cl)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H14Cl4F6N2O2/c1-10(19(35)33-9-21(27,28)29)34-20(36)13-4-2-11(6-15(13)23)3-5-14(22(30,31)32)12-7-16(24)18(26)17(25)8-12/h2-8,14H,1,9H2,(H,33,35)(H,34,36)/b5-3+
InChIKeyNARZIHJCWYEWHN-HWKANZROSA-N
XLogP7.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.17
LogP ≤ 57.58
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'}

Analyze 2-chloro-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 with MolForge

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Related Compounds

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US9980929, Example 28
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-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-chloro-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 76902988) is 2-chloro-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-chloro-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-chloro-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)cc1Cl)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-chloro-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 NARZIHJCWYEWHN-HWKANZROSA-N. The full InChI is InChI=1S/C22H14Cl4F6N2O2/c1-10(19(35)33-9-21(27,28)29)34-20(36)13-4-2-11(6-15(13)23)3-5-14(22(30,31)32)12-7-16(24)18(26)17(25)8-12/h2-8,14H,1,9H2,(H,33,35)(H,34,36)/b5-3+.
What are the key properties of 2-chloro-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-chloro-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 594.17 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 76902988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).