3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

C35H44ClF3N4O2 — CID 58967319

About 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (PubChem CID 58967319) has the molecular formula C35H44ClF3N4O2 and a molecular weight of 645.21 g/mol. Its IUPAC name is 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
• PubChem CID: 58967319
• Molecular Formula: C35H44ClF3N4O2
• Molecular Weight: 645.21 g/mol
• Exact Mass: 644.31
• IUPAC Name: 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
• SMILES: CCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3ccccc3Cc3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1
• InChI: InChI=1S/C35H44ClF3N4O2/c1-5-42(6-2)17-11-19-44-27-23-31-33(32(24-27)45-20-12-18-43(7-3)8-4)41-34(40-31)28-14-10-9-13-26(28)21-25-15-16-30(36)29(22-25)35(37,38)39/h9-10,13-16,22-24H,5-8,11-12,17-21H2,1-4H3,(H,40,41)
• InChIKey: YVKHQSXGUQKRQD-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 53.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.21
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (CID 58967319) is 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3ccccc3Cc3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1.

What is the InChIKey of 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?

The InChIKey is YVKHQSXGUQKRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClF3N4O2/c1-5-42(6-2)17-11-19-44-27-23-31-33(32(24-27)45-20-12-18-43(7-3)8-4)41-34(40-31)28-14-10-9-13-26(28)21-25-15-16-30(36)29(22-25)35(37,38)39/h9-10,13-16,22-24H,5-8,11-12,17-21H2,1-4H3,(H,40,41).

What are the key properties of 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?

3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine has a molecular weight of 645.21 g/mol, XLogP of 8.71, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 58967319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).