N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H17Cl3F6N2O2 — CID 123984261

About N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123984261) has the molecular formula C22H17Cl3F6N2O2 and a molecular weight of 561.74 g/mol. Its IUPAC name is N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123984261
• Molecular Formula: C22H17Cl3F6N2O2
• Molecular Weight: 561.74 g/mol
• Exact Mass: 560.03
• IUPAC Name: N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CNC(=O)C(C)NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H17Cl3F6N2O2/c1-10(19(34)32-2)33-20(35)13-5-3-11(7-15(13)22(29,30)31)4-6-14(21(26,27)28)12-8-16(23)18(25)17(24)9-12/h3-10,14H,1-2H3,(H,32,34)(H,33,35)
• InChIKey: LNBRWVFDASTSPN-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.74
LogP ≤ 5	6.89
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 N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123984261) is N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CNC(=O)C(C)NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is LNBRWVFDASTSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F6N2O2/c1-10(19(34)32-2)33-20(35)13-5-3-11(7-15(13)22(29,30)31)4-6-14(21(26,27)28)12-8-16(23)18(25)17(24)9-12/h3-10,14H,1-2H3,(H,32,34)(H,33,35).

What are the key properties of N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 561.74 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123984261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).