1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

C25H17Cl3F9NO2 — CID 148605198

About 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (PubChem CID 148605198) has the molecular formula C25H17Cl3F9NO2 and a molecular weight of 640.76 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
• PubChem CID: 148605198
• Molecular Formula: C25H17Cl3F9NO2
• Molecular Weight: 640.76 g/mol
• Exact Mass: 639.02
• IUPAC Name: 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
• SMILES: O=C(CC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H17Cl3F9NO2/c26-17-8-13(9-18(27)20(17)28)15(24(32,33)34)4-2-12-1-3-14(16(7-12)25(35,36)37)19(39)10-22(5-6-22)21(40)38-11-23(29,30)31/h1-4,7-9,15H,5-6,10-11H2,(H,38,40)/b4-2+
• InChIKey: NDGQQHQIOARVTH-DUXPYHPUSA-N
• XLogP: 9.06
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	9.06
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 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (CID 148605198) is 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is O=C(CC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?

The InChIKey is NDGQQHQIOARVTH-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H17Cl3F9NO2/c26-17-8-13(9-18(27)20(17)28)15(24(32,33)34)4-2-12-1-3-14(16(7-12)25(35,36)37)19(39)10-22(5-6-22)21(40)38-11-23(29,30)31/h1-4,7-9,15H,5-6,10-11H2,(H,38,40)/b4-2+.

What are the key properties of 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?

1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 640.76 g/mol, XLogP of 9.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 148605198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).