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

C23H17Cl4F6NO2 — CID 146755026

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

(2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 146755026) has the molecular formula C23H17Cl4F6NO2 and a molecular weight of 595.19 g/mol. Its IUPAC name is (2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 146755026
• Molecular Formula: C23H17Cl4F6NO2
• Molecular Weight: 595.19 g/mol
• Exact Mass: 592.99
• IUPAC Name: (2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: C[C@@H](CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C23H17Cl4F6NO2/c1-11(21(36)34-10-22(28,29)30)6-19(35)14-4-2-12(7-16(14)24)3-5-15(23(31,32)33)13-8-17(25)20(27)18(26)9-13/h2-5,7-9,11,15H,6,10H2,1H3,(H,34,36)/b5-3+/t11-,15?/m0/s1
• InChIKey: RODAANQFPNHWBA-RMPMMAFWSA-N
• XLogP: 8.55
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.19
LogP ≤ 5	8.55
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 (2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of (2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 146755026) is (2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

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

The canonical SMILES for (2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is C[C@@H](CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=O)NCC(F)(F)F.

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

The InChIKey is RODAANQFPNHWBA-RMPMMAFWSA-N. The full InChI is InChI=1S/C23H17Cl4F6NO2/c1-11(21(36)34-10-22(28,29)30)6-19(35)14-4-2-12(7-16(14)24)3-5-15(23(31,32)33)13-8-17(25)20(27)18(26)9-13/h2-5,7-9,11,15H,6,10H2,1H3,(H,34,36)/b5-3+/t11-,15?/m0/s1.

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

(2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 595.19 g/mol, XLogP of 8.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 146755026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).