3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline

C33H26F3N3O — CID 68942134

About 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline

3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 68942134) has the molecular formula C33H26F3N3O and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

• Compound Name: 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
• PubChem CID: 68942134
• Molecular Formula: C33H26F3N3O
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.20
• IUPAC Name: 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
• SMILES: CC1CN=C(c2cccc(Oc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c2)N1
• InChI: InChI=1S/C33H26F3N3O/c1-21-19-38-32(39-21)24-11-6-13-27(18-24)40-26-12-5-10-23(17-26)30-25(16-22-8-3-2-4-9-22)20-37-31-28(30)14-7-15-29(31)33(34,35)36/h2-15,17-18,20-21H,16,19H2,1H3,(H,38,39)
• InChIKey: XTFACGMQXLZSOE-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?

The IUPAC name of 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 68942134) is 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline.

What is the SMILES notation for 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?

The canonical SMILES for 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline is CC1CN=C(c2cccc(Oc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c2)N1.

What is the InChIKey of 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?

The InChIKey is XTFACGMQXLZSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O/c1-21-19-38-32(39-21)24-11-6-13-27(18-24)40-26-12-5-10-23(17-26)30-25(16-22-8-3-2-4-9-22)20-37-31-28(30)14-7-15-29(31)33(34,35)36/h2-15,17-18,20-21H,16,19H2,1H3,(H,38,39).

What are the key properties of 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?

3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 537.59 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68942134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).