2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

C23H13Cl3F7N3O — CID 157098852

About 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 157098852) has the molecular formula C23H13Cl3F7N3O and a molecular weight of 586.72 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 157098852
• Molecular Formula: C23H13Cl3F7N3O
• Molecular Weight: 586.72 g/mol
• Exact Mass: 585.00
• IUPAC Name: 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
• SMILES: O=C(CNc1ncccn1)c1ccc(/C(F)=C\C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H13Cl3F7N3O/c24-16-7-12(8-17(25)20(16)26)14(22(28,29)30)9-18(27)11-2-3-13(15(6-11)23(31,32)33)19(37)10-36-21-34-4-1-5-35-21/h1-9,14H,10H2,(H,34,35,36)/b18-9+
• InChIKey: AFNIWEFVLZIILQ-GIJQJNRQSA-N
• XLogP: 8.41
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (CID 157098852) is 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is O=C(CNc1ncccn1)c1ccc(/C(F)=C\C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The InChIKey is AFNIWEFVLZIILQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H13Cl3F7N3O/c24-16-7-12(8-17(25)20(16)26)14(22(28,29)30)9-18(27)11-2-3-13(15(6-11)23(31,32)33)19(37)10-36-21-34-4-1-5-35-21/h1-9,14H,10H2,(H,34,35,36)/b18-9+.

What are the key properties of 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 586.72 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyrimidin-2-ylamino)-1-[4-[(E)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157098852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).