N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide

C29H32FN3O2 — CID 16984469

About N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide

N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide (PubChem CID 16984469) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide
• PubChem CID: 16984469
• Molecular Formula: C29H32FN3O2
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.25
• IUPAC Name: N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide
• SMILES: CCC(C)c1ccc(OCCn2c(CCCNC(=O)c3ccc(F)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H32FN3O2/c1-3-21(2)22-12-16-25(17-13-22)35-20-19-33-27-8-5-4-7-26(27)32-28(33)9-6-18-31-29(34)23-10-14-24(30)15-11-23/h4-5,7-8,10-17,21H,3,6,9,18-20H2,1-2H3,(H,31,34)
• InChIKey: IHMFVQQNJSJKJL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	6.13
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 N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide?

The IUPAC name of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide (CID 16984469) is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide.

What is the SMILES notation for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide?

The canonical SMILES for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide is CCC(C)c1ccc(OCCn2c(CCCNC(=O)c3ccc(F)cc3)nc3ccccc32)cc1.

What is the InChIKey of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide?

The InChIKey is IHMFVQQNJSJKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-3-21(2)22-12-16-25(17-13-22)35-20-19-33-27-8-5-4-7-26(27)32-28(33)9-6-18-31-29(34)23-10-14-24(30)15-11-23/h4-5,7-8,10-17,21H,3,6,9,18-20H2,1-2H3,(H,31,34).

What are the key properties of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide?

N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide has a molecular weight of 473.59 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide is sourced from PubChem (CID 16984469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).