(2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C25H20BrCl3F7NO2 — CID 146802168

About (2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

(2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 146802168) has the molecular formula C25H20BrCl3F7NO2 and a molecular weight of 685.69 g/mol. Its IUPAC name is (2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 146802168
• Molecular Formula: C25H20BrCl3F7NO2
• Molecular Weight: 685.69 g/mol
• Exact Mass: 682.96
• IUPAC Name: (2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CCN(CC(F)(F)F)C(=O)[C@@H](C)CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C25H20BrCl3F7NO2/c1-3-37(11-24(31,32)33)23(39)12(2)6-21(38)15-5-4-13(7-17(15)26)20(30)10-16(25(34,35)36)14-8-18(27)22(29)19(28)9-14/h4-5,7-10,12,16H,3,6,11H2,1-2H3/b20-10-/t12-,16?/m0/s1
• InChIKey: RYCXPSCTIUVDIY-PJXOFOQKSA-N
• XLogP: 9.69
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.69
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
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-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of (2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 146802168) is (2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

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

The canonical SMILES for (2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is CCN(CC(F)(F)F)C(=O)[C@@H](C)CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of (2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is RYCXPSCTIUVDIY-PJXOFOQKSA-N. The full InChI is InChI=1S/C25H20BrCl3F7NO2/c1-3-37(11-24(31,32)33)23(39)12(2)6-21(38)15-5-4-13(7-17(15)26)20(30)10-16(25(34,35)36)14-8-18(27)22(29)19(28)9-14/h4-5,7-10,12,16H,3,6,11H2,1-2H3/b20-10-/t12-,16?/m0/s1.

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

(2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 685.69 g/mol, XLogP of 9.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-ethyl-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 146802168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).