1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone

C26H18Cl3F4N3O — CID 159403650

About 1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone

1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone (PubChem CID 159403650) has the molecular formula C26H18Cl3F4N3O and a molecular weight of 570.80 g/mol. Its IUPAC name is 1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone
• PubChem CID: 159403650
• Molecular Formula: C26H18Cl3F4N3O
• Molecular Weight: 570.80 g/mol
• Exact Mass: 569.05
• IUPAC Name: 1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone
• SMILES: C#CCN(CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C)c1ncccn1
• InChI: InChI=1S/C26H18Cl3F4N3O/c1-3-9-36(25-34-7-4-8-35-25)14-23(37)18-6-5-16(10-15(18)2)22(30)13-19(26(31,32)33)17-11-20(27)24(29)21(28)12-17/h1,4-8,10-13,19H,9,14H2,2H3/b22-13-
• InChIKey: LNRDVJALKPTNBK-XKZIYDEJSA-N
• XLogP: 7.72
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone?

The IUPAC name of 1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone (CID 159403650) is 1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone.

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

The canonical SMILES for 1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone is C#CCN(CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C)c1ncccn1.

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

The InChIKey is LNRDVJALKPTNBK-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H18Cl3F4N3O/c1-3-9-36(25-34-7-4-8-35-25)14-23(37)18-6-5-16(10-15(18)2)22(30)13-19(26(31,32)33)17-11-20(27)24(29)21(28)12-17/h1,4-8,10-13,19H,9,14H2,2H3/b22-13-.

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

1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone has a molecular weight of 570.80 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-[prop-2-ynyl(pyrimidin-2-yl)amino]ethanone is sourced from PubChem (CID 159403650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).