2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C39H29Cl2FN5O2P — CID 121399179

About 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399179) has the molecular formula C39H29Cl2FN5O2P and a molecular weight of 720.57 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 121399179
• Molecular Formula: C39H29Cl2FN5O2P
• Molecular Weight: 720.57 g/mol
• Exact Mass: 719.14
• IUPAC Name: 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1ncn(-c2cc(Cl)c(C(=O)NCC(C(=O)C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)c3cccc(F)c3)c(Cl)c2)n1
• InChI: InChI=1S/C39H29Cl2FN5O2P/c1-26-45-25-47(46-26)29-21-34(40)37(35(41)22-29)39(49)44-24-33(27-12-11-13-28(42)20-27)38(48)36(23-43)50(30-14-5-2-6-15-30,31-16-7-3-8-17-31)32-18-9-4-10-19-32/h2-22,25,33H,24H2,1H3,(H,44,49)
• InChIKey: HJCMBRGVJSUJRK-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.57
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399179) is 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NCC(C(=O)C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)c3cccc(F)c3)c(Cl)c2)n1.

What is the InChIKey of 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is HJCMBRGVJSUJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29Cl2FN5O2P/c1-26-45-25-47(46-26)29-21-34(40)37(35(41)22-29)39(49)44-24-33(27-12-11-13-28(42)20-27)38(48)36(23-43)50(30-14-5-2-6-15-30,31-16-7-3-8-17-31)32-18-9-4-10-19-32/h2-22,25,33H,24H2,1H3,(H,44,49).

What are the key properties of 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 720.57 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-λ5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).