8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde

C25H24F4N2O3 — CID 150508899

About 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde

8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde (PubChem CID 150508899) has the molecular formula C25H24F4N2O3 and a molecular weight of 476.47 g/mol. Its IUPAC name is 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde
• PubChem CID: 150508899
• Molecular Formula: C25H24F4N2O3
• Molecular Weight: 476.47 g/mol
• Exact Mass: 476.17
• IUPAC Name: 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde
• SMILES: Cc1ccc2c(NC3c4c(C=O)cc(F)c(O)c4C(C)(C)CC3(O)C(F)(F)F)c(C)ccc2n1
• InChI: InChI=1S/C25H24F4N2O3/c1-12-5-8-17-15(7-6-13(2)30-17)20(12)31-22-18-14(10-32)9-16(26)21(33)19(18)23(3,4)11-24(22,34)25(27,28)29/h5-10,22,31,33-34H,11H2,1-4H3
• InChIKey: HZKLZHLKINMGCB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde?

The IUPAC name of 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde (CID 150508899) is 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde.

What is the SMILES notation for 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde?

The canonical SMILES for 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde is Cc1ccc2c(NC3c4c(C=O)cc(F)c(O)c4C(C)(C)CC3(O)C(F)(F)F)c(C)ccc2n1.

What is the InChIKey of 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde?

The InChIKey is HZKLZHLKINMGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O3/c1-12-5-8-17-15(7-6-13(2)30-17)20(12)31-22-18-14(10-32)9-16(26)21(33)19(18)23(3,4)11-24(22,34)25(27,28)29/h5-10,22,31,33-34H,11H2,1-4H3.

What are the key properties of 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde?

8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde has a molecular weight of 476.47 g/mol, XLogP of 5.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2,6-dimethylquinolin-5-yl)amino]-3-fluoro-4,7-dihydroxy-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 150508899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).