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

C29H28Cl3N3O4 — CID 6683270

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

N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide (PubChem CID 6683270) has the molecular formula C29H28Cl3N3O4 and a molecular weight of 588.92 g/mol. Its IUPAC name is N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide
• PubChem CID: 6683270
• Molecular Formula: C29H28Cl3N3O4
• Molecular Weight: 588.92 g/mol
• Exact Mass: 587.11
• IUPAC Name: N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide
• SMILES: C[C@H]1[C@@H](Cn2cnc3ccccc32)O[C@@H](c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C29H28Cl3N3O4/c1-18-25(15-35-17-34-23-4-2-3-5-24(23)35)38-27(39-26(18)21-10-8-20(16-36)9-11-21)22-12-6-19(7-13-22)14-33-28(37)29(30,31)32/h2-13,17-18,25-27,36H,14-16H2,1H3,(H,33,37)/t18-,25+,26+,27+/m0/s1
• InChIKey: CJBHVFXUKYZCBC-QUZACWSFSA-N
• XLogP: 6.01
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.92
LogP ≤ 5	6.01
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-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide?

The IUPAC name of N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide (CID 6683270) is N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide.

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

The canonical SMILES for N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide is C[C@H]1[C@@H](Cn2cnc3ccccc32)O[C@@H](c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1c1ccc(CO)cc1.

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

The InChIKey is CJBHVFXUKYZCBC-QUZACWSFSA-N. The full InChI is InChI=1S/C29H28Cl3N3O4/c1-18-25(15-35-17-34-23-4-2-3-5-24(23)35)38-27(39-26(18)21-10-8-20(16-36)9-11-21)22-12-6-19(7-13-22)14-33-28(37)29(30,31)32/h2-13,17-18,25-27,36H,14-16H2,1H3,(H,33,37)/t18-,25+,26+,27+/m0/s1.

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

N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide has a molecular weight of 588.92 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 6683270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).