tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate

C31H24BrCl3F5NO4 — CID 158444664

About tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate

tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate (PubChem CID 158444664) has the molecular formula C31H24BrCl3F5NO4 and a molecular weight of 755.79 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate
• PubChem CID: 158444664
• Molecular Formula: C31H24BrCl3F5NO4
• Molecular Weight: 755.79 g/mol
• Exact Mass: 752.99
• IUPAC Name: tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate
• SMILES: CC(C)(C)OC(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Br)cc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C31H24BrCl3F5NO4/c1-29(2,3)45-24(43)13-20-22(36)7-4-14(27(20)37)10-23(42)19-12-18(5-6-21(19)33)41-28(44)26-25(30(26,34)35)15-8-16(31(38,39)40)11-17(32)9-15/h4-9,11-12,25-26H,10,13H2,1-3H3,(H,41,44)
• InChIKey: HDFZLFHBXASNQL-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.79
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate?

The IUPAC name of tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate (CID 158444664) is tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate?

The canonical SMILES for tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate is CC(C)(C)OC(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Br)cc(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate?

The InChIKey is HDFZLFHBXASNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrCl3F5NO4/c1-29(2,3)45-24(43)13-20-22(36)7-4-14(27(20)37)10-23(42)19-12-18(5-6-21(19)33)41-28(44)26-25(30(26,34)35)15-8-16(31(38,39)40)11-17(32)9-15/h4-9,11-12,25-26H,10,13H2,1-3H3,(H,41,44).

What are the key properties of tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate?

tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate has a molecular weight of 755.79 g/mol, XLogP of 9.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[2-[5-[[3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate is sourced from PubChem (CID 158444664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).