N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide

C28H29FN6O2 — CID 14126576

About N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide

N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide (PubChem CID 14126576) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
• PubChem CID: 14126576
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
• SMILES: O=C(N/C(=N\CCCc1cnc[nH]1)NCCC(O)(c1ccc(F)cc1)c1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H29FN6O2/c29-23-13-11-22(12-14-23)28(37,25-10-4-5-16-31-25)15-18-33-27(32-17-6-9-24-19-30-20-34-24)35-26(36)21-7-2-1-3-8-21/h1-5,7-8,10-14,16,19-20,37H,6,9,15,17-18H2,(H,30,34)(H2,32,33,35,36)
• InChIKey: XWKQKQYXLCHXOO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 115.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?

The IUPAC name of N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide (CID 14126576) is N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide.

What is the SMILES notation for N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?

The canonical SMILES for N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide is O=C(N/C(=N\CCCc1cnc[nH]1)NCCC(O)(c1ccc(F)cc1)c1ccccn1)c1ccccc1.

What is the InChIKey of N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?

The InChIKey is XWKQKQYXLCHXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c29-23-13-11-22(12-14-23)28(37,25-10-4-5-16-31-25)15-18-33-27(32-17-6-9-24-19-30-20-34-24)35-26(36)21-7-2-1-3-8-21/h1-5,7-8,10-14,16,19-20,37H,6,9,15,17-18H2,(H,30,34)(H2,32,33,35,36).

What are the key properties of N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?

N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide has a molecular weight of 500.58 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide is sourced from PubChem (CID 14126576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).