N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

C23H23ClF3N3O — CID 50865170

About N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 50865170) has the molecular formula C23H23ClF3N3O and a molecular weight of 449.90 g/mol. Its IUPAC name is N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 50865170
• Molecular Formula: C23H23ClF3N3O
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.15
• IUPAC Name: N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)Cc3cccc(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C23H23ClF3N3O/c1-14-12-22(2,3)30(4)20-11-19(24)16(10-18(14)20)13-28-29-21(31)9-15-6-5-7-17(8-15)23(25,26)27/h5-8,10-13H,9H2,1-4H3,(H,29,31)/b28-13+
• InChIKey: BDESUUMNBMBKCS-XODNFHPESA-N
• XLogP: 5.68
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.90
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 50865170) is N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(=O)Cc3cccc(C(F)(F)F)c3)cc21.

What is the InChIKey of N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is BDESUUMNBMBKCS-XODNFHPESA-N. The full InChI is InChI=1S/C23H23ClF3N3O/c1-14-12-22(2,3)30(4)20-11-19(24)16(10-18(14)20)13-28-29-21(31)9-15-6-5-7-17(8-15)23(25,26)27/h5-8,10-13H,9H2,1-4H3,(H,29,31)/b28-13+.

What are the key properties of N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?

N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 449.90 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50865170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).