N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide

C27H24Cl3N3O4 — CID 4520125

About N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide

N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide (PubChem CID 4520125) has the molecular formula C27H24Cl3N3O4 and a molecular weight of 560.87 g/mol. Its IUPAC name is N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide
• PubChem CID: 4520125
• Molecular Formula: C27H24Cl3N3O4
• Molecular Weight: 560.87 g/mol
• Exact Mass: 559.08
• IUPAC Name: N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide
• SMILES: O=C(Nc1cccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C27H24Cl3N3O4/c28-27(29,30)26(35)32-20-5-3-4-19(12-20)25-36-21(14-33-16-31-22-6-1-2-7-23(22)33)13-24(37-25)18-10-8-17(15-34)9-11-18/h1-12,16,21,24-25,34H,13-15H2,(H,32,35)
• InChIKey: CYGBIEOXTLKNMI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.87
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide?

The IUPAC name of N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide (CID 4520125) is N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide.

What is the SMILES notation for N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide?

The canonical SMILES for N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide is O=C(Nc1cccc(C2OC(Cn3cnc4ccccc43)CC(c3ccc(CO)cc3)O2)c1)C(Cl)(Cl)Cl.

What is the InChIKey of N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide?

The InChIKey is CYGBIEOXTLKNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O4/c28-27(29,30)26(35)32-20-5-3-4-19(12-20)25-36-21(14-33-16-31-22-6-1-2-7-23(22)33)13-24(37-25)18-10-8-17(15-34)9-11-18/h1-12,16,21,24-25,34H,13-15H2,(H,32,35).

What are the key properties of N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide?

N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide has a molecular weight of 560.87 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 4520125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).