N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide

C35H32Cl3N3O4 — CID 4148656

About N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide

N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide (PubChem CID 4148656) has the molecular formula C35H32Cl3N3O4 and a molecular weight of 665.02 g/mol. Its IUPAC name is N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
• PubChem CID: 4148656
• Molecular Formula: C35H32Cl3N3O4
• Molecular Weight: 665.02 g/mol
• Exact Mass: 663.15
• IUPAC Name: N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
• SMILES: CC1C(Cn2cnc3ccccc32)OC(c2ccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C35H32Cl3N3O4/c1-22-31(19-41-21-40-29-7-2-3-8-30(29)41)44-33(45-32(22)26-11-9-23(20-42)10-12-26)27-15-13-25(14-16-27)28-6-4-5-24(17-28)18-39-34(43)35(36,37)38/h2-17,21-22,31-33,42H,18-20H2,1H3,(H,39,43)
• InChIKey: IZZZQFSYEWBORZ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.02
LogP ≤ 5	7.67
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-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide?

The IUPAC name of N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide (CID 4148656) is N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide.

What is the SMILES notation for N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide?

The canonical SMILES for N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide is CC1C(Cn2cnc3ccccc32)OC(c2ccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide?

The InChIKey is IZZZQFSYEWBORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl3N3O4/c1-22-31(19-41-21-40-29-7-2-3-8-30(29)41)44-33(45-32(22)26-11-9-23(20-42)10-12-26)27-15-13-25(14-16-27)28-6-4-5-24(17-28)18-39-34(43)35(36,37)38/h2-17,21-22,31-33,42H,18-20H2,1H3,(H,39,43).

What are the key properties of N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide?

N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide has a molecular weight of 665.02 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 4148656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).