N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide

C32H38FN3O2 — CID 16990013

About N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide

N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide (PubChem CID 16990013) has the molecular formula C32H38FN3O2 and a molecular weight of 515.67 g/mol. Its IUPAC name is N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide
• PubChem CID: 16990013
• Molecular Formula: C32H38FN3O2
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.29
• IUPAC Name: N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide
• SMILES: CCC(C)c1ccc(OCCCn2c(CCCCCNC(=O)c3ccccc3F)nc3ccccc32)cc1
• InChI: InChI=1S/C32H38FN3O2/c1-3-24(2)25-17-19-26(20-18-25)38-23-11-22-36-30-15-9-8-14-29(30)35-31(36)16-5-4-10-21-34-32(37)27-12-6-7-13-28(27)33/h6-9,12-15,17-20,24H,3-5,10-11,16,21-23H2,1-2H3,(H,34,37)
• InChIKey: WVTQVYLSDREPLE-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	7.30
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-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide?

The IUPAC name of N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide (CID 16990013) is N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide.

What is the SMILES notation for N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide?

The canonical SMILES for N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide is CCC(C)c1ccc(OCCCn2c(CCCCCNC(=O)c3ccccc3F)nc3ccccc32)cc1.

What is the InChIKey of N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide?

The InChIKey is WVTQVYLSDREPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O2/c1-3-24(2)25-17-19-26(20-18-25)38-23-11-22-36-30-15-9-8-14-29(30)35-31(36)16-5-4-10-21-34-32(37)27-12-6-7-13-28(27)33/h6-9,12-15,17-20,24H,3-5,10-11,16,21-23H2,1-2H3,(H,34,37).

What are the key properties of N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide?

N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide has a molecular weight of 515.67 g/mol, XLogP of 7.30, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide is sourced from PubChem (CID 16990013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).