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

C27H27Cl3F6N2O3 — CID 90227290

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

tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate (PubChem CID 90227290) has the molecular formula C27H27Cl3F6N2O3 and a molecular weight of 647.87 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate
• PubChem CID: 90227290
• Molecular Formula: C27H27Cl3F6N2O3
• Molecular Weight: 647.87 g/mol
• Exact Mass: 646.10
• IUPAC Name: tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate
• SMILES: CC(C)(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C27H27Cl3F6N2O3/c1-24(2,3)41-23(40)37-13-25(4,5)38-22(39)16-8-6-14(10-18(16)27(34,35)36)7-9-17(26(31,32)33)15-11-19(28)21(30)20(29)12-15/h6-12,17H,13H2,1-5H3,(H,37,40)(H,38,39)/b9-7+
• InChIKey: IZCILNDRBFCDEW-VQHVLOKHSA-N
• XLogP: 9.06
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.87
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate (CID 90227290) is tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is IZCILNDRBFCDEW-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H27Cl3F6N2O3/c1-24(2,3)41-23(40)37-13-25(4,5)38-22(39)16-8-6-14(10-18(16)27(34,35)36)7-9-17(26(31,32)33)15-11-19(28)21(30)20(29)12-15/h6-12,17H,13H2,1-5H3,(H,37,40)(H,38,39)/b9-7+.

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

tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate has a molecular weight of 647.87 g/mol, XLogP of 9.06, 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-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate is sourced from PubChem (CID 90227290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).