tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate

C24H23BrCl3F3N2O3 — CID 86722550

About tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate (PubChem CID 86722550) has the molecular formula C24H23BrCl3F3N2O3 and a molecular weight of 630.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate
• PubChem CID: 86722550
• Molecular Formula: C24H23BrCl3F3N2O3
• Molecular Weight: 630.72 g/mol
• Exact Mass: 627.99
• IUPAC Name: tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C24H23BrCl3F3N2O3/c1-23(2,3)36-22(35)33-9-8-32-21(34)15-6-4-13(10-17(15)25)5-7-16(24(29,30)31)14-11-18(26)20(28)19(27)12-14/h4-7,10-12,16H,8-9H2,1-3H3,(H,32,34)(H,33,35)/b7-5+
• InChIKey: QZFMPMMDBOPDSU-FNORWQNLSA-N
• XLogP: 8.02
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate (CID 86722550) is tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate?

The InChIKey is QZFMPMMDBOPDSU-FNORWQNLSA-N. The full InChI is InChI=1S/C24H23BrCl3F3N2O3/c1-23(2,3)36-22(35)33-9-8-32-21(34)15-6-4-13(10-17(15)25)5-7-16(24(29,30)31)14-11-18(26)20(28)19(27)12-14/h4-7,10-12,16H,8-9H2,1-3H3,(H,32,34)(H,33,35)/b7-5+.

What are the key properties of tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate has a molecular weight of 630.72 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 86722550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).