2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C29H23BrCl3F3N2O3 — CID 123785760

About 2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123785760) has the molecular formula C29H23BrCl3F3N2O3 and a molecular weight of 690.77 g/mol. Its IUPAC name is 2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123785760
• Molecular Formula: C29H23BrCl3F3N2O3
• Molecular Weight: 690.77 g/mol
• Exact Mass: 687.99
• IUPAC Name: 2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: COc1ccc(CNC(=O)C2(NC(=O)c3ccc(C=CC(c4cc(Cl)c(Cl)c(Cl)c4)C(F)(F)F)cc3Br)CC2)cc1
• InChI: InChI=1S/C29H23BrCl3F3N2O3/c1-41-19-6-2-17(3-7-19)15-37-27(40)28(10-11-28)38-26(39)20-8-4-16(12-22(20)30)5-9-21(29(34,35)36)18-13-23(31)25(33)24(32)14-18/h2-9,12-14,21H,10-11,15H2,1H3,(H,37,40)(H,38,39)
• InChIKey: XZTXNZZLZZJGJH-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	8.36
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 2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123785760) is 2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

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

The canonical SMILES for 2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is COc1ccc(CNC(=O)C2(NC(=O)c3ccc(C=CC(c4cc(Cl)c(Cl)c(Cl)c4)C(F)(F)F)cc3Br)CC2)cc1.

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

The InChIKey is XZTXNZZLZZJGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrCl3F3N2O3/c1-41-19-6-2-17(3-7-19)15-37-27(40)28(10-11-28)38-26(39)20-8-4-16(12-22(20)30)5-9-21(29(34,35)36)18-13-23(31)25(33)24(32)14-18/h2-9,12-14,21H,10-11,15H2,1H3,(H,37,40)(H,38,39).

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

2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 690.77 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123785760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).