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

C30H25BrCl3F3N2O3 — CID 123387454

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

2-bromo-N-[1-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123387454) has the molecular formula C30H25BrCl3F3N2O3 and a molecular weight of 704.80 g/mol. Its IUPAC name is 2-bromo-N-[1-[(2-methoxyphenyl)methyl-methylcarbamoyl]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)methyl-methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123387454
• Molecular Formula: C30H25BrCl3F3N2O3
• Molecular Weight: 704.80 g/mol
• Exact Mass: 702.01
• IUPAC Name: 2-bromo-N-[1-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: COc1ccccc1CN(C)C(=O)C1(NC(=O)c2ccc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)CC1
• InChI: InChI=1S/C30H25BrCl3F3N2O3/c1-39(16-18-5-3-4-6-25(18)42-2)28(41)29(11-12-29)38-27(40)20-9-7-17(13-22(20)31)8-10-21(30(35,36)37)19-14-23(32)26(34)24(33)15-19/h3-10,13-15,21H,11-12,16H2,1-2H3,(H,38,40)
• InChIKey: NWLCCZIGJFYALG-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.80
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
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)methyl-methylcarbamoyl]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)methyl-methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123387454) is 2-bromo-N-[1-[(2-methoxyphenyl)methyl-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-[(2-methoxyphenyl)methyl-methylcarbamoyl]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)methyl-methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is COc1ccccc1CN(C)C(=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)methyl-methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is NWLCCZIGJFYALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrCl3F3N2O3/c1-39(16-18-5-3-4-6-25(18)42-2)28(41)29(11-12-29)38-27(40)20-9-7-17(13-22(20)31)8-10-21(30(35,36)37)19-14-23(32)26(34)24(33)15-19/h3-10,13-15,21H,11-12,16H2,1-2H3,(H,38,40).

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

2-bromo-N-[1-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 704.80 g/mol, XLogP of 8.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123387454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).