3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide

C17H14Cl3FN6O — CID 22771084

About 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide

3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide (PubChem CID 22771084) has the molecular formula C17H14Cl3FN6O and a molecular weight of 443.70 g/mol. Its IUPAC name is 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
• PubChem CID: 22771084
• Molecular Formula: C17H14Cl3FN6O
• Molecular Weight: 443.70 g/mol
• Exact Mass: 442.03
• IUPAC Name: 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
• SMILES: CC(Cl)(Cl)C(/N=C(/NC#N)Nc1ccc(F)nc1)NC(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C17H14Cl3FN6O/c1-17(19,20)15(26-14(28)10-3-2-4-11(18)7-10)27-16(24-9-22)25-12-5-6-13(21)23-8-12/h2-8,15H,1H3,(H,26,28)(H2,24,25,27)
• InChIKey: PLJKBKKKCUHYBD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 102.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.70
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?

The IUPAC name of 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide (CID 22771084) is 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide.

What is the SMILES notation for 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?

The canonical SMILES for 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide is CC(Cl)(Cl)C(/N=C(/NC#N)Nc1ccc(F)nc1)NC(=O)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?

The InChIKey is PLJKBKKKCUHYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3FN6O/c1-17(19,20)15(26-14(28)10-3-2-4-11(18)7-10)27-16(24-9-22)25-12-5-6-13(21)23-8-12/h2-8,15H,1H3,(H,26,28)(H2,24,25,27).

What are the key properties of 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?

3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide has a molecular weight of 443.70 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide is sourced from PubChem (CID 22771084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).