3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

C34H43F3N4O3 — CID 59699344

About 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (PubChem CID 59699344) has the molecular formula C34H43F3N4O3 and a molecular weight of 612.74 g/mol. Its IUPAC name is 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
• PubChem CID: 59699344
• Molecular Formula: C34H43F3N4O3
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.33
• IUPAC Name: 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
• SMILES: CCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3cccc(Oc4cccc(C(F)(F)F)c4)c3)[nH]c2c1
• InChI: InChI=1S/C34H43F3N4O3/c1-5-40(6-2)17-11-19-42-29-23-30-32(31(24-29)43-20-12-18-41(7-3)8-4)39-33(38-30)25-13-9-15-27(21-25)44-28-16-10-14-26(22-28)34(35,36)37/h9-10,13-16,21-24H,5-8,11-12,17-20H2,1-4H3,(H,38,39)
• InChIKey: IJFIVBNBILDVFZ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 62.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (CID 59699344) is 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3cccc(Oc4cccc(C(F)(F)F)c4)c3)[nH]c2c1.

What is the InChIKey of 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?

The InChIKey is IJFIVBNBILDVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N4O3/c1-5-40(6-2)17-11-19-42-29-23-30-32(31(24-29)43-20-12-18-41(7-3)8-4)39-33(38-30)25-13-9-15-27(21-25)44-28-16-10-14-26(22-28)34(35,36)37/h9-10,13-16,21-24H,5-8,11-12,17-20H2,1-4H3,(H,38,39).

What are the key properties of 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?

3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine has a molecular weight of 612.74 g/mol, XLogP of 8.26, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).