N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline

C26H19Cl3F4N2 — CID 134441797

About N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline

N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline (PubChem CID 134441797) has the molecular formula C26H19Cl3F4N2 and a molecular weight of 541.80 g/mol. Its IUPAC name is N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline.

Molecular Properties

• Compound Name: N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline
• PubChem CID: 134441797
• Molecular Formula: C26H19Cl3F4N2
• Molecular Weight: 541.80 g/mol
• Exact Mass: 540.05
• IUPAC Name: N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline
• SMILES: C=C(Nc1ccc(F)cc1F)c1cc(NC(=C)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc(C)c1F
• InChI: InChI=1S/C26H19Cl3F4N2/c1-12-8-17(11-18(25(12)33)13(2)35-22-7-5-16(30)10-21(22)32)34-14(3)23-24(26(23,28)29)15-4-6-20(31)19(27)9-15/h4-11,23-24,34-35H,2-3H2,1H3
• InChIKey: QAPHUYSFHQMYIB-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.80
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline?

The IUPAC name of N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline (CID 134441797) is N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline.

What is the SMILES notation for N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline?

The canonical SMILES for N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline is C=C(Nc1ccc(F)cc1F)c1cc(NC(=C)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc(C)c1F.

What is the InChIKey of N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline?

The InChIKey is QAPHUYSFHQMYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3F4N2/c1-12-8-17(11-18(25(12)33)13(2)35-22-7-5-16(30)10-21(22)32)34-14(3)23-24(26(23,28)29)15-4-6-20(31)19(27)9-15/h4-11,23-24,34-35H,2-3H2,1H3.

What are the key properties of N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline?

N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline has a molecular weight of 541.80 g/mol, XLogP of 8.80, 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-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline is sourced from PubChem (CID 134441797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).