2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C21H13Cl4F7N2O2 — CID 130236996

IUPAC2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(CNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)NCC(F)(F)F
InChIInChI=1S/C21H13Cl4F7N2O2/c22-13-3-9(1-2-11(13)19(36)33-7-17(35)34-8-20(27,28)29)16(26)6-12(21(30,31)32)10-4-14(23)18(25)15(24)5-10/h1-6,12H,7-8H2,(H,33,36)(H,34,35)/b16-6-
InChIKeyLAXAVQSIAUBXON-SOFYXZRVSA-N
MW600.14 g/mol
LogP7.36
Rot. Bonds7

About 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 130236996) has the molecular formula C21H13Cl4F7N2O2 and a molecular weight of 600.14 g/mol. Its IUPAC name is 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID130236996
Molecular FormulaC21H13Cl4F7N2O2
Molecular Weight600.14 g/mol
Exact Mass597.96
IUPAC Name2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(CNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)NCC(F)(F)F
InChIInChI=1S/C21H13Cl4F7N2O2/c22-13-3-9(1-2-11(13)19(36)33-7-17(35)34-8-20(27,28)29)16(26)6-12(21(30,31)32)10-4-14(23)18(25)15(24)5-10/h1-6,12H,7-8H2,(H,33,36)(H,34,35)/b16-6-
InChIKeyLAXAVQSIAUBXON-SOFYXZRVSA-N
XLogP7.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.14
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130236996) is 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(CNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)NCC(F)(F)F.
What is the InChIKey of 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is LAXAVQSIAUBXON-SOFYXZRVSA-N. The full InChI is InChI=1S/C21H13Cl4F7N2O2/c22-13-3-9(1-2-11(13)19(36)33-7-17(35)34-8-20(27,28)29)16(26)6-12(21(30,31)32)10-4-14(23)18(25)15(24)5-10/h1-6,12H,7-8H2,(H,33,36)(H,34,35)/b16-6-.
What are the key properties of 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 600.14 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 130236996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).