2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide

C22H14BrCl2F7N2O2 — CID 76902803

IUPAC2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide
SMILESC=C(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H14BrCl2F7N2O2/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+
InChIKeyCMSIRYUONDUPGY-HWKANZROSA-N
MW622.16 g/mol
LogP7.18
Rot. Bonds7

About 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide

2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide (PubChem CID 76902803) has the molecular formula C22H14BrCl2F7N2O2 and a molecular weight of 622.16 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide
PubChem CID76902803
Molecular FormulaC22H14BrCl2F7N2O2
Molecular Weight622.16 g/mol
Exact Mass619.95
IUPAC Name2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide
SMILESC=C(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H14BrCl2F7N2O2/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+
InChIKeyCMSIRYUONDUPGY-HWKANZROSA-N
XLogP7.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.16
LogP ≤ 57.18
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-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide (CID 76902803) is 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide is C=C(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is CMSIRYUONDUPGY-HWKANZROSA-N. The full InChI is InChI=1S/C22H14BrCl2F7N2O2/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-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide?
2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 622.16 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[3-oxo-3-(2,2,2-trifluoroethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 76902803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).