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

C29H31Cl3N2O4 — CID 6705459

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

N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide (PubChem CID 6705459) has the molecular formula C29H31Cl3N2O4 and a molecular weight of 577.94 g/mol. Its IUPAC name is N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide
• PubChem CID: 6705459
• Molecular Formula: C29H31Cl3N2O4
• Molecular Weight: 577.94 g/mol
• Exact Mass: 576.13
• IUPAC Name: N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1CN(C)Cc1ccccc1
• InChI: InChI=1S/C29H31Cl3N2O4/c1-19-25(17-34(2)16-20-6-4-3-5-7-20)37-27(38-26(19)22-10-8-21(18-35)9-11-22)23-12-14-24(15-13-23)33-28(36)29(30,31)32/h3-15,19,25-27,35H,16-18H2,1-2H3,(H,33,36)/t19-,25+,26?,27+/m1/s1
• InChIKey: QBTSSDQOUTZYEG-ZHFGZPRMSA-N
• XLogP: 6.41
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.94
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide?

The IUPAC name of N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide (CID 6705459) is N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide.

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

The canonical SMILES for N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1CN(C)Cc1ccccc1.

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

The InChIKey is QBTSSDQOUTZYEG-ZHFGZPRMSA-N. The full InChI is InChI=1S/C29H31Cl3N2O4/c1-19-25(17-34(2)16-20-6-4-3-5-7-20)37-27(38-26(19)22-10-8-21(18-35)9-11-22)23-12-14-24(15-13-23)33-28(36)29(30,31)32/h3-15,19,25-27,35H,16-18H2,1-2H3,(H,33,36)/t19-,25+,26?,27+/m1/s1.

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

N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide has a molecular weight of 577.94 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 6705459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).