3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline

C32H26F3N3O4 — CID 66914151

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline (PubChem CID 66914151) has the molecular formula C32H26F3N3O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline.

Molecular Properties

• Compound Name: 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline
• PubChem CID: 66914151
• Molecular Formula: C32H26F3N3O4
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.19
• IUPAC Name: 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline
• SMILES: COc1cc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C32H26F3N3O4/c1-41-28-16-22(27(38(39)40)17-29(28)42-2)18-36-24-11-6-10-21(15-24)30-23(14-20-8-4-3-5-9-20)19-37-31-25(30)12-7-13-26(31)32(33,34)35/h3-13,15-17,19,36H,14,18H2,1-2H3
• InChIKey: PZACSFJGPRHOMU-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 86.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline?

The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline (CID 66914151) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline.

What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline?

The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline is COc1cc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c([N+](=O)[O-])cc1OC.

What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline?

The InChIKey is PZACSFJGPRHOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O4/c1-41-28-16-22(27(38(39)40)17-29(28)42-2)18-36-24-11-6-10-21(15-24)30-23(14-20-8-4-3-5-9-20)19-37-31-25(30)12-7-13-26(31)32(33,34)35/h3-13,15-17,19,36H,14,18H2,1-2H3.

What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline?

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline has a molecular weight of 573.57 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 66914151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).