N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H16Cl3F9N2O2 — CID 90218115

About N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90218115) has the molecular formula C24H16Cl3F9N2O2 and a molecular weight of 641.75 g/mol. Its IUPAC name is N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 90218115
• Molecular Formula: C24H16Cl3F9N2O2
• Molecular Weight: 641.75 g/mol
• Exact Mass: 640.01
• IUPAC Name: N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: O=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/[C@@H](c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H16Cl3F9N2O2/c25-16-8-12(9-17(26)18(16)27)14(23(31,32)33)4-2-11-1-3-13(15(7-11)24(34,35)36)19(39)38-21(5-6-21)20(40)37-10-22(28,29)30/h1-4,7-9,14H,5-6,10H2,(H,37,40)(H,38,39)/b4-2+/t14-/m0/s1
• InChIKey: JLEFXTAFVRMJTL-PMUGQKEBSA-N
• XLogP: 7.97
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	7.97
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-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90218115) is N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/[C@@H](c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is JLEFXTAFVRMJTL-PMUGQKEBSA-N. The full InChI is InChI=1S/C24H16Cl3F9N2O2/c25-16-8-12(9-17(26)18(16)27)14(23(31,32)33)4-2-11-1-3-13(15(7-11)24(34,35)36)19(39)38-21(5-6-21)20(40)37-10-22(28,29)30/h1-4,7-9,14H,5-6,10H2,(H,37,40)(H,38,39)/b4-2+/t14-/m0/s1.

What are the key properties of N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 641.75 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90218115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).