4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide

C23H14BrF13N2O2 — CID 130236753

IUPAC4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1ccc(/C(F)=C/C(c2ccc(C(F)(F)F)c(Br)c2)C(F)(F)F)cc1C(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C23H14BrF13N2O2/c24-16-6-10(2-4-13(16)21(29,30)31)14(22(32,33)34)7-17(25)11-1-3-12(15(5-11)23(35,36)37)19(41)38-8-18(40)39-9-20(26,27)28/h1-7,14H,8-9H2,(H,38,41)(H,39,40)/b17-7-
InChIKeyPLLOBVIZGRGVJU-IDUWFGFVSA-N
MW677.25 g/mol
LogP7.55
Rot. Bonds7

About 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 130236753) has the molecular formula C23H14BrF13N2O2 and a molecular weight of 677.25 g/mol. Its IUPAC name is 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
PubChem CID130236753
Molecular FormulaC23H14BrF13N2O2
Molecular Weight677.25 g/mol
Exact Mass676.00
IUPAC Name4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1ccc(/C(F)=C/C(c2ccc(C(F)(F)F)c(Br)c2)C(F)(F)F)cc1C(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C23H14BrF13N2O2/c24-16-6-10(2-4-13(16)21(29,30)31)14(22(32,33)34)7-17(25)11-1-3-12(15(5-11)23(35,36)37)19(41)38-8-18(40)39-9-20(26,27)28/h1-7,14H,8-9H2,(H,38,41)(H,39,40)/b17-7-
InChIKeyPLLOBVIZGRGVJU-IDUWFGFVSA-N
XLogP7.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.25
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide (CID 130236753) is 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide is O=C(CNC(=O)c1ccc(/C(F)=C/C(c2ccc(C(F)(F)F)c(Br)c2)C(F)(F)F)cc1C(F)(F)F)NCC(F)(F)F.
What is the InChIKey of 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is PLLOBVIZGRGVJU-IDUWFGFVSA-N. The full InChI is InChI=1S/C23H14BrF13N2O2/c24-16-6-10(2-4-13(16)21(29,30)31)14(22(32,33)34)7-17(25)11-1-3-12(15(5-11)23(35,36)37)19(41)38-8-18(40)39-9-20(26,27)28/h1-7,14H,8-9H2,(H,38,41)(H,39,40)/b17-7-.
What are the key properties of 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?
4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 677.25 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[3-bromo-4-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).