2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H18Cl3F8NOS — CID 130236494

About 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 130236494) has the molecular formula C23H18Cl3F8NOS and a molecular weight of 614.81 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 130236494
• Molecular Formula: C23H18Cl3F8NOS
• Molecular Weight: 614.81 g/mol
• Exact Mass: 613.00
• IUPAC Name: 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CC(CSCC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)F
• InChI: InChI=1S/C23H18Cl3F8NOS/c1-11(9-37-10-22(29,30)31)35-21(36)14-4-2-12(6-15(14)20(27)28)3-5-16(23(32,33)34)13-7-17(24)19(26)18(25)8-13/h2-8,11,16,20H,9-10H2,1H3,(H,35,36)/b5-3+
• InChIKey: ZMFDCEQYDRYZSP-HWKANZROSA-N
• XLogP: 9.36
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130236494) is 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CC(CSCC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)F.

What is the InChIKey of 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is ZMFDCEQYDRYZSP-HWKANZROSA-N. The full InChI is InChI=1S/C23H18Cl3F8NOS/c1-11(9-37-10-22(29,30)31)35-21(36)14-4-2-12(6-15(14)20(27)28)3-5-16(23(32,33)34)13-7-17(24)19(26)18(25)8-13/h2-8,11,16,20H,9-10H2,1H3,(H,35,36)/b5-3+.

What are the key properties of 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 614.81 g/mol, XLogP of 9.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 130236494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).