3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

C34H37F4N3O2 — CID 59699096

About 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59699096) has the molecular formula C34H37F4N3O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 59699096
• Molecular Formula: C34H37F4N3O2
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.28
• IUPAC Name: 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(C3CCCC3)n2)cc1
• InChI: InChI=1S/C34H37F4N3O2/c1-3-40(4-2)20-7-21-42-27-14-10-24(11-15-27)32-23-41(33(39-32)25-8-5-6-9-25)26-12-16-28(17-13-26)43-29-18-19-31(35)30(22-29)34(36,37)38/h10-19,22-23,25H,3-9,20-21H2,1-2H3
• InChIKey: JSSGHEVGXFLSAY-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
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-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 59699096) is 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(C3CCCC3)n2)cc1.

What is the InChIKey of 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is JSSGHEVGXFLSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N3O2/c1-3-40(4-2)20-7-21-42-27-14-10-24(11-15-27)32-23-41(33(39-32)25-8-5-6-9-25)26-12-16-28(17-13-26)43-29-18-19-31(35)30(22-29)34(36,37)38/h10-19,22-23,25H,3-9,20-21H2,1-2H3.

What are the key properties of 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 595.68 g/mol, XLogP of 9.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).