2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C21H15BrClF7N2O2 — CID 89309714

IUPAC2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(/C=C/C(c2ccc(F)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
InChIInChI=1S/C21H15BrClF7N2O2/c22-15-7-11(1-4-13(15)19(34)31-9-18(33)32-10-20(25,26)27)2-5-14(21(28,29)30)12-3-6-17(24)16(23)8-12/h1-8,14H,9-10H2,(H,31,34)(H,32,33)/b5-2+
InChIKeyPTOMHBXQEXKQEH-GORDUTHDSA-N
MW575.71 g/mol
LogP6.01
Rot. Bonds7

About 2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 89309714) has the molecular formula C21H15BrClF7N2O2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
PubChem CID89309714
Molecular FormulaC21H15BrClF7N2O2
Molecular Weight575.71 g/mol
Exact Mass573.99
IUPAC Name2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(/C=C/C(c2ccc(F)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
InChIInChI=1S/C21H15BrClF7N2O2/c22-15-7-11(1-4-13(15)19(34)31-9-18(33)32-10-20(25,26)27)2-5-14(21(28,29)30)12-3-6-17(24)16(23)8-12/h1-8,14H,9-10H2,(H,31,34)(H,32,33)/b5-2+
InChIKeyPTOMHBXQEXKQEH-GORDUTHDSA-N
XLogP6.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The IUPAC name of 2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 89309714) is 2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The canonical SMILES for 2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is O=C(CNC(=O)c1ccc(/C=C/C(c2ccc(F)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F.
What is the InChIKey of 2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The InChIKey is PTOMHBXQEXKQEH-GORDUTHDSA-N. The full InChI is InChI=1S/C21H15BrClF7N2O2/c22-15-7-11(1-4-13(15)19(34)31-9-18(33)32-10-20(25,26)27)2-5-14(21(28,29)30)12-3-6-17(24)16(23)8-12/h1-8,14H,9-10H2,(H,31,34)(H,32,33)/b5-2+.
What are the key properties of 2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
2-bromo-4-[(E)-3-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 575.71 g/mol, XLogP of 6.01, 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-chloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 89309714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).