4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide

C18H15Cl4FN6O — CID 18770543

About 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide

4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide (PubChem CID 18770543) has the molecular formula C18H15Cl4FN6O and a molecular weight of 492.17 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide
• PubChem CID: 18770543
• Molecular Formula: C18H15Cl4FN6O
• Molecular Weight: 492.17 g/mol
• Exact Mass: 490.00
• IUPAC Name: 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide
• SMILES: CCc1ccncc1N/C(=N\C(NC(=O)c1ccc(Cl)cc1F)C(Cl)(Cl)Cl)NC#N
• InChI: InChI=1S/C18H15Cl4FN6O/c1-2-10-5-6-25-8-14(10)27-17(26-9-24)29-16(18(20,21)22)28-15(30)12-4-3-11(19)7-13(12)23/h3-8,16H,2H2,1H3,(H,28,30)(H2,26,27,29)
• InChIKey: LTURLFXWXWNOHQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 102.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.17
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide?

The IUPAC name of 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide (CID 18770543) is 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide.

What is the SMILES notation for 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide?

The canonical SMILES for 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide is CCc1ccncc1N/C(=N\C(NC(=O)c1ccc(Cl)cc1F)C(Cl)(Cl)Cl)NC#N.

What is the InChIKey of 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide?

The InChIKey is LTURLFXWXWNOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl4FN6O/c1-2-10-5-6-25-8-14(10)27-17(26-9-24)29-16(18(20,21)22)28-15(30)12-4-3-11(19)7-13(12)23/h3-8,16H,2H2,1H3,(H,28,30)(H2,26,27,29).

What are the key properties of 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide?

4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide has a molecular weight of 492.17 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-fluoro-N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-[(4-ethyl-3-pyridinyl)amino]methylidene]amino]ethyl]benzamide is sourced from PubChem (CID 18770543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).