2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide

C23H18BrCl3F6N2O2 — CID 130272735

About 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide

2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide (PubChem CID 130272735) has the molecular formula C23H18BrCl3F6N2O2 and a molecular weight of 654.66 g/mol. Its IUPAC name is 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide
• PubChem CID: 130272735
• Molecular Formula: C23H18BrCl3F6N2O2
• Molecular Weight: 654.66 g/mol
• Exact Mass: 651.95
• IUPAC Name: 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide
• SMILES: CN(CC(F)(F)F)C(=O)CNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(C)(F)F)cc1Br
• InChI: InChI=1S/C23H18BrCl3F6N2O2/c1-22(29,30)14(12-6-16(25)20(27)17(26)7-12)8-18(28)11-3-4-13(15(24)5-11)21(37)34-9-19(36)35(2)10-23(31,32)33/h3-8,14H,9-10H2,1-2H3,(H,34,37)/b18-8-
• InChIKey: IDZJQYWBZCFSHD-LSCVHKIXSA-N
• XLogP: 7.91
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.66
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
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-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide (CID 130272735) is 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide.

What is the SMILES notation for 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide?

The canonical SMILES for 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide is CN(CC(F)(F)F)C(=O)CNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(C)(F)F)cc1Br.

What is the InChIKey of 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide?

The InChIKey is IDZJQYWBZCFSHD-LSCVHKIXSA-N. The full InChI is InChI=1S/C23H18BrCl3F6N2O2/c1-22(29,30)14(12-6-16(25)20(27)17(26)7-12)8-18(28)11-3-4-13(15(24)5-11)21(37)34-9-19(36)35(2)10-23(31,32)33/h3-8,14H,9-10H2,1-2H3,(H,34,37)/b18-8-.

What are the key properties of 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide?

2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide has a molecular weight of 654.66 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]benzamide is sourced from PubChem (CID 130272735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).