(2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C25H21BrCl3F6NO2 — CID 159620697

About (2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

(2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 159620697) has the molecular formula C25H21BrCl3F6NO2 and a molecular weight of 667.70 g/mol. Its IUPAC name is (2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 159620697
• Molecular Formula: C25H21BrCl3F6NO2
• Molecular Weight: 667.70 g/mol
• Exact Mass: 664.97
• IUPAC Name: (2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: C[C@@H](CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(C)(F)F)cc1Br)C(=O)N(C)CC(F)(F)F
• InChI: InChI=1S/C25H21BrCl3F6NO2/c1-12(23(38)36(3)11-25(33,34)35)6-21(37)15-5-4-13(7-17(15)26)20(30)10-16(24(2,31)32)14-8-18(27)22(29)19(28)9-14/h4-5,7-10,12,16H,6,11H2,1-3H3/b20-10-/t12-,16?/m0/s1
• InChIKey: MNVOUWHPWJVGJR-PJXOFOQKSA-N
• XLogP: 9.39
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.70
LogP ≤ 5	9.39
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-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of (2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 159620697) is (2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

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

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

What is the InChIKey of (2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is MNVOUWHPWJVGJR-PJXOFOQKSA-N. The full InChI is InChI=1S/C25H21BrCl3F6NO2/c1-12(23(38)36(3)11-25(33,34)35)6-21(37)15-5-4-13(7-17(15)26)20(30)10-16(24(2,31)32)14-8-18(27)22(29)19(28)9-14/h4-5,7-10,12,16H,6,11H2,1-3H3/b20-10-/t12-,16?/m0/s1.

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

(2S)-4-[2-bromo-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 667.70 g/mol, XLogP of 9.39, 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-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-N,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 159620697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).