4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide

C24H19Br2F9N2O2 — CID 118555603

About 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide

4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 118555603) has the molecular formula C24H19Br2F9N2O2 and a molecular weight of 698.22 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 118555603
• Molecular Formula: C24H19Br2F9N2O2
• Molecular Weight: 698.22 g/mol
• Exact Mass: 695.97
• IUPAC Name: 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@H](NC(=O)CCC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H19Br2F9N2O2/c1-12(36-20(38)6-7-22(27,28)29)37-21(39)17-4-2-13(8-19(17)24(33,34)35)3-5-18(23(30,31)32)14-9-15(25)11-16(26)10-14/h2-5,8-12,18H,6-7H2,1H3,(H,36,38)(H,37,39)/b5-3+/t12-,18?/m1/s1
• InChIKey: UMLCEGAQBQKFBR-GJEMJLPMSA-N
• XLogP: 8.12
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.22
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide (CID 118555603) is 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide is C[C@H](NC(=O)CCC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is UMLCEGAQBQKFBR-GJEMJLPMSA-N. The full InChI is InChI=1S/C24H19Br2F9N2O2/c1-12(36-20(38)6-7-22(27,28)29)37-21(39)17-4-2-13(8-19(17)24(33,34)35)3-5-18(23(30,31)32)14-9-15(25)11-16(26)10-14/h2-5,8-12,18H,6-7H2,1H3,(H,36,38)(H,37,39)/b5-3+/t12-,18?/m1/s1.

What are the key properties of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide?

4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 698.22 g/mol, XLogP of 8.12, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 118555603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).