N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide

C21H18Cl4F3NOS — CID 86675203

About N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide

N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide (PubChem CID 86675203) has the molecular formula C21H18Cl4F3NOS and a molecular weight of 531.25 g/mol. Its IUPAC name is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide
• PubChem CID: 86675203
• Molecular Formula: C21H18Cl4F3NOS
• Molecular Weight: 531.25 g/mol
• Exact Mass: 528.98
• IUPAC Name: N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide
• SMILES: CSCCC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C21H18Cl4F3NOS/c1-31-7-6-19(30)29-11-13-4-2-12(8-16(13)22)3-5-15(21(26,27)28)14-9-17(23)20(25)18(24)10-14/h2-5,8-10,15H,6-7,11H2,1H3,(H,29,30)/b5-3+
• InChIKey: MVOLWUZNRGMVAL-HWKANZROSA-N
• XLogP: 8.03
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.25
LogP ≤ 5	8.03
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 N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide?

The IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide (CID 86675203) is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide.

What is the SMILES notation for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide?

The canonical SMILES for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.

What is the InChIKey of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide?

The InChIKey is MVOLWUZNRGMVAL-HWKANZROSA-N. The full InChI is InChI=1S/C21H18Cl4F3NOS/c1-31-7-6-19(30)29-11-13-4-2-12(8-16(13)22)3-5-15(21(26,27)28)14-9-17(23)20(25)18(24)10-14/h2-5,8-10,15H,6-7,11H2,1H3,(H,29,30)/b5-3+.

What are the key properties of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide?

N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide has a molecular weight of 531.25 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 86675203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).