2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

C25H21Cl3F7NO — CID 161267203

About 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 161267203) has the molecular formula C25H21Cl3F7NO and a molecular weight of 590.79 g/mol. Its IUPAC name is 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 161267203
• Molecular Formula: C25H21Cl3F7NO
• Molecular Weight: 590.79 g/mol
• Exact Mass: 589.06
• IUPAC Name: 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
• SMILES: CN(CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C25H21Cl3F7NO/c1-36(15-4-2-3-5-15)12-22(37)16-7-6-13(8-18(16)25(33,34)35)21(29)11-17(24(30,31)32)14-9-19(26)23(28)20(27)10-14/h6-11,15,17H,2-5,12H2,1H3/b21-11-
• InChIKey: VDINVTYRSJEXAQ-NHDPSOOVSA-N
• XLogP: 9.38
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
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-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (CID 161267203) is 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is CN(CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C1CCCC1.

What is the InChIKey of 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The InChIKey is VDINVTYRSJEXAQ-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H21Cl3F7NO/c1-36(15-4-2-3-5-15)12-22(37)16-7-6-13(8-18(16)25(33,34)35)21(29)11-17(24(30,31)32)14-9-19(26)23(28)20(27)10-14/h6-11,15,17H,2-5,12H2,1H3/b21-11-.

What are the key properties of 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 590.79 g/mol, XLogP of 9.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopentyl(methyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161267203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).