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

C23H20Cl3F6NOS — CID 130236566

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

2-methyl-N-[(2R)-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 130236566) has the molecular formula C23H20Cl3F6NOS and a molecular weight of 578.83 g/mol. Its IUPAC name is 2-methyl-N-[(2R)-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-methyl-N-[(2R)-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: 130236566
• Molecular Formula: C23H20Cl3F6NOS
• Molecular Weight: 578.83 g/mol
• Exact Mass: 577.02
• IUPAC Name: 2-methyl-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)N[C@H](C)CSCC(F)(F)F
• InChI: InChI=1S/C23H20Cl3F6NOS/c1-12-7-14(3-5-16(12)21(34)33-13(2)10-35-11-22(27,28)29)4-6-17(23(30,31)32)15-8-18(24)20(26)19(25)9-15/h3-9,13,17H,10-11H2,1-2H3,(H,33,34)/b6-4+/t13-,17?/m1/s1
• InChIKey: ZFVXXMAYUXMBLQ-GQIUSPPNSA-N
• XLogP: 8.73
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	8.73
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-methyl-N-[(2R)-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-methyl-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130236566) is 2-methyl-N-[(2R)-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-methyl-N-[(2R)-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-methyl-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)N[C@H](C)CSCC(F)(F)F.

What is the InChIKey of 2-methyl-N-[(2R)-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 ZFVXXMAYUXMBLQ-GQIUSPPNSA-N. The full InChI is InChI=1S/C23H20Cl3F6NOS/c1-12-7-14(3-5-16(12)21(34)33-13(2)10-35-11-22(27,28)29)4-6-17(23(30,31)32)15-8-18(24)20(26)19(25)9-15/h3-9,13,17H,10-11H2,1-2H3,(H,33,34)/b6-4+/t13-,17?/m1/s1.

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

2-methyl-N-[(2R)-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 578.83 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(2R)-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 130236566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).