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

C28H35Cl3N2O4 — CID 6694137

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

N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide (PubChem CID 6694137) has the molecular formula C28H35Cl3N2O4 and a molecular weight of 569.96 g/mol. Its IUPAC name is N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide
• PubChem CID: 6694137
• Molecular Formula: C28H35Cl3N2O4
• Molecular Weight: 569.96 g/mol
• Exact Mass: 568.17
• IUPAC Name: N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide
• SMILES: O=C(NCc1ccc([C@@H]2O[C@H](CN3CCCCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C28H35Cl3N2O4/c29-28(30,31)27(35)32-17-20-6-12-23(13-7-20)26-36-24(18-33-14-4-2-1-3-5-15-33)16-25(37-26)22-10-8-21(19-34)9-11-22/h6-13,24-26,34H,1-5,14-19H2,(H,32,35)/t24-,25+,26+/m0/s1
• InChIKey: LSWMMWVFNNNKCR-JIMJEQGWSA-N
• XLogP: 5.98
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.96
LogP ≤ 5	5.98
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-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide?

The IUPAC name of N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide (CID 6694137) is N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide.

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

The canonical SMILES for N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide is O=C(NCc1ccc([C@@H]2O[C@H](CN3CCCCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl.

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

The InChIKey is LSWMMWVFNNNKCR-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H35Cl3N2O4/c29-28(30,31)27(35)32-17-20-6-12-23(13-7-20)26-36-24(18-33-14-4-2-1-3-5-15-33)16-25(37-26)22-10-8-21(19-34)9-11-22/h6-13,24-26,34H,1-5,14-19H2,(H,32,35)/t24-,25+,26+/m0/s1.

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

N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide has a molecular weight of 569.96 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 6694137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).