3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline

C29H21ClF3N3 — CID 86598764

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline (PubChem CID 86598764) has the molecular formula C29H21ClF3N3 and a molecular weight of 503.96 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline.

Molecular Properties

• Compound Name: 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline
• PubChem CID: 86598764
• Molecular Formula: C29H21ClF3N3
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.14
• IUPAC Name: 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline
• SMILES: FC(F)(F)c1cccc2c(-c3cccc(NCc4ccc(Cl)nc4)c3)c(Cc3ccccc3)cnc12
• InChI: InChI=1S/C29H21ClF3N3/c30-26-13-12-20(17-35-26)16-34-23-9-4-8-21(15-23)27-22(14-19-6-2-1-3-7-19)18-36-28-24(27)10-5-11-25(28)29(31,32)33/h1-13,15,17-18,34H,14,16H2
• InChIKey: BGLPTALIEGAEOX-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline?

The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline (CID 86598764) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline.

What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline?

The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline is FC(F)(F)c1cccc2c(-c3cccc(NCc4ccc(Cl)nc4)c3)c(Cc3ccccc3)cnc12.

What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline?

The InChIKey is BGLPTALIEGAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3/c30-26-13-12-20(17-35-26)16-34-23-9-4-8-21(15-23)27-22(14-19-6-2-1-3-7-19)18-36-28-24(27)10-5-11-25(28)29(31,32)33/h1-13,15,17-18,34H,14,16H2.

What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline?

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline has a molecular weight of 503.96 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline is sourced from PubChem (CID 86598764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).