3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C24H28F3N3O — CID 133170492

About 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170492) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 133170492
• Molecular Formula: C24H28F3N3O
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.22
• IUPAC Name: 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: CC1CC(C)(C)N(C(C)C)c2ccc(/C=N/NC(=O)c3cccc(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C24H28F3N3O/c1-15(2)30-21-10-9-17(11-20(21)16(3)13-23(30,4)5)14-28-29-22(31)18-7-6-8-19(12-18)24(25,26)27/h6-12,14-16H,13H2,1-5H3,(H,29,31)/b28-14+
• InChIKey: XWKYJKRNSANFQK-CCVNUDIWSA-N
• XLogP: 5.97
• 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	431.50
LogP ≤ 5	5.97
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 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 133170492) is 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is CC1CC(C)(C)N(C(C)C)c2ccc(/C=N/NC(=O)c3cccc(C(F)(F)F)c3)cc21.

What is the InChIKey of 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is XWKYJKRNSANFQK-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-15(2)30-21-10-9-17(11-20(21)16(3)13-23(30,4)5)14-28-29-22(31)18-7-6-8-19(12-18)24(25,26)27/h6-12,14-16H,13H2,1-5H3,(H,29,31)/b28-14+.

What are the key properties of 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 431.50 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).