2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C28H18BrCl3F6N2O2 — CID 90248151

About 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90248151) has the molecular formula C28H18BrCl3F6N2O2 and a molecular weight of 714.72 g/mol. Its IUPAC name is 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 90248151
• Molecular Formula: C28H18BrCl3F6N2O2
• Molecular Weight: 714.72 g/mol
• Exact Mass: 711.95
• IUPAC Name: 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: O=C(NC1(C(=O)Nc2cccc(C(F)(F)F)c2)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C28H18BrCl3F6N2O2/c29-20-10-14(5-7-19(28(36,37)38)15-11-21(30)23(32)22(31)12-15)4-6-18(20)24(41)40-26(8-9-26)25(42)39-17-3-1-2-16(13-17)27(33,34)35/h1-7,10-13,19H,8-9H2,(H,39,42)(H,40,41)/b7-5+
• InChIKey: BRVNQKAMBAKQIY-FNORWQNLSA-N
• XLogP: 9.69
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.72
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
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 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90248151) is 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(C(=O)Nc2cccc(C(F)(F)F)c2)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is BRVNQKAMBAKQIY-FNORWQNLSA-N. The full InChI is InChI=1S/C28H18BrCl3F6N2O2/c29-20-10-14(5-7-19(28(36,37)38)15-11-21(30)23(32)22(31)12-15)4-6-18(20)24(41)40-26(8-9-26)25(42)39-17-3-1-2-16(13-17)27(33,34)35/h1-7,10-13,19H,8-9H2,(H,39,42)(H,40,41)/b7-5+.

What are the key properties of 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 714.72 g/mol, XLogP of 9.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90248151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).