4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

C27H28FN3O2 — CID 17008922

About 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17008922) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
• PubChem CID: 17008922
• Molecular Formula: C27H28FN3O2
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.22
• IUPAC Name: 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
• SMILES: CC(C)c1ccc(OCCCn2c(CNC(=O)c3ccc(F)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C27H28FN3O2/c1-19(2)20-10-14-23(15-11-20)33-17-5-16-31-25-7-4-3-6-24(25)30-26(31)18-29-27(32)21-8-12-22(28)13-9-21/h3-4,6-15,19H,5,16-18H2,1-2H3,(H,29,32)
• InChIKey: GVOKENVUBMKFCT-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?

The IUPAC name of 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (CID 17008922) is 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?

The canonical SMILES for 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is CC(C)c1ccc(OCCCn2c(CNC(=O)c3ccc(F)cc3)nc3ccccc32)cc1.

What is the InChIKey of 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?

The InChIKey is GVOKENVUBMKFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-19(2)20-10-14-23(15-11-20)33-17-5-16-31-25-7-4-3-6-24(25)30-26(31)18-29-27(32)21-8-12-22(28)13-9-21/h3-4,6-15,19H,5,16-18H2,1-2H3,(H,29,32).

What are the key properties of 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?

4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17008922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).