N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide

C32H35FN4O2 — CID 16983121

About N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide

N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide (PubChem CID 16983121) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
• PubChem CID: 16983121
• Molecular Formula: C32H35FN4O2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.27
• IUPAC Name: N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
• SMILES: O=C(NCCCc1nc2ccccc2n1CC(=O)N(Cc1ccccc1)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C32H35FN4O2/c33-27-17-8-7-16-26(27)32(39)34-21-11-20-30-35-28-18-9-10-19-29(28)37(30)23-31(38)36(25-14-5-2-6-15-25)22-24-12-3-1-4-13-24/h1,3-4,7-10,12-13,16-19,25H,2,5-6,11,14-15,20-23H2,(H,34,39)
• InChIKey: REEXXMBJGOTPBR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.90
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-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?

The IUPAC name of N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide (CID 16983121) is N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide.

What is the SMILES notation for N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?

The canonical SMILES for N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide is O=C(NCCCc1nc2ccccc2n1CC(=O)N(Cc1ccccc1)C1CCCCC1)c1ccccc1F.

What is the InChIKey of N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?

The InChIKey is REEXXMBJGOTPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c33-27-17-8-7-16-26(27)32(39)34-21-11-20-30-35-28-18-9-10-19-29(28)37(30)23-31(38)36(25-14-5-2-6-15-25)22-24-12-3-1-4-13-24/h1,3-4,7-10,12-13,16-19,25H,2,5-6,11,14-15,20-23H2,(H,34,39).

What are the key properties of N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide?

N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide has a molecular weight of 526.66 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide is sourced from PubChem (CID 16983121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).