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

C28H21BrCl3F3N2O3 — CID 123343681

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

2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123343681) has the molecular formula C28H21BrCl3F3N2O3 and a molecular weight of 676.74 g/mol. Its IUPAC name is 2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123343681
• Molecular Formula: C28H21BrCl3F3N2O3
• Molecular Weight: 676.74 g/mol
• Exact Mass: 673.98
• IUPAC Name: 2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: COc1ccccc1NC(=O)C1(NC(=O)c2ccc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1
• InChI: InChI=1S/C28H21BrCl3F3N2O3/c1-40-23-5-3-2-4-22(23)36-26(39)27(10-11-27)37-25(38)17-8-6-15(12-19(17)29)7-9-18(28(33,34)35)16-13-20(30)24(32)21(31)14-16/h2-9,12-14,18H,10-11H2,1H3,(H,36,39)(H,37,38)
• InChIKey: QJPSVGJYYNLROQ-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	8.68
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-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123343681) is 2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]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-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is COc1ccccc1NC(=O)C1(NC(=O)c2ccc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1.

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

The InChIKey is QJPSVGJYYNLROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrCl3F3N2O3/c1-40-23-5-3-2-4-22(23)36-26(39)27(10-11-27)37-25(38)17-8-6-15(12-19(17)29)7-9-18(28(33,34)35)16-13-20(30)24(32)21(31)14-16/h2-9,12-14,18H,10-11H2,1H3,(H,36,39)(H,37,38).

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

2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 676.74 g/mol, XLogP of 8.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[(2-methoxyphenyl)carbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123343681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).