bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate

C56H68F2N16O5 — CID 88622342

About bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate

bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate (PubChem CID 88622342) has the molecular formula C56H68F2N16O5 and a molecular weight of 1083.26 g/mol. Its IUPAC name is bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate.

Molecular Properties

• Compound Name: bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate
• PubChem CID: 88622342
• Molecular Formula: C56H68F2N16O5
• Molecular Weight: 1083.26 g/mol
• Exact Mass: 1082.55
• IUPAC Name: bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate
• SMILES: Cn1cnc([N+](=O)[O-])c1N1CCC(N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1.Cn1cnc([N+](=O)[O-])c1N1CCC(N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1.O
• InChI: InChI=1S/2C28H33FN8O2.H2O/c2*1-33-19-30-26(37(38)39)27(33)35-16-12-23(13-17-35)34-14-10-22(11-15-34)31-28-32-24-4-2-3-5-25(24)36(28)18-20-6-8-21(29)9-7-20;/h2*2-9,19,22-23H,10-18H2,1H3,(H,31,32);1H2
• InChIKey: AOGDMISEMPMOTO-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 226.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.26
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate?

The IUPAC name of bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate (CID 88622342) is bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate.

What is the SMILES notation for bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate?

The canonical SMILES for bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate is Cn1cnc([N+](=O)[O-])c1N1CCC(N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1.Cn1cnc([N+](=O)[O-])c1N1CCC(N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1.O.

What is the InChIKey of bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate?

The InChIKey is AOGDMISEMPMOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H33FN8O2.H2O/c2*1-33-19-30-26(37(38)39)27(33)35-16-12-23(13-17-35)34-14-10-22(11-15-34)31-28-32-24-4-2-3-5-25(24)36(28)18-20-6-8-21(29)9-7-20;/h2*2-9,19,22-23H,10-18H2,1H3,(H,31,32);1H2.

What are the key properties of bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate?

bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate has a molecular weight of 1083.26 g/mol, XLogP of 8.00, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(4-fluorophenyl)methyl]-N-[1-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]piperidin-4-yl]benzimidazol-2-amine);hydrate is sourced from PubChem (CID 88622342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).