2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide

C36H53Cl3N2O4 — CID 6703788

About 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6703788) has the molecular formula C36H53Cl3N2O4 and a molecular weight of 684.19 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6703788
• Molecular Formula: C36H53Cl3N2O4
• Molecular Weight: 684.19 g/mol
• Exact Mass: 682.31
• IUPAC Name: 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)O1
• InChI: InChI=1S/C36H53Cl3N2O4/c1-3-5-7-9-11-13-22-41(23-14-12-10-8-6-4-2)26-32-25-33(29-20-18-28(27-42)19-21-29)45-34(44-32)30-16-15-17-31(24-30)40-35(43)36(37,38)39/h15-21,24,32-34,42H,3-14,22-23,25-27H2,1-2H3,(H,40,43)/t32-,33+,34+/m1/s1
• InChIKey: OLFDKVURKREMNJ-WKNISULPSA-N
• XLogP: 10.06
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.19
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6703788) is 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)O1.

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

The InChIKey is OLFDKVURKREMNJ-WKNISULPSA-N. The full InChI is InChI=1S/C36H53Cl3N2O4/c1-3-5-7-9-11-13-22-41(23-14-12-10-8-6-4-2)26-32-25-33(29-20-18-28(27-42)19-21-29)45-34(44-32)30-16-15-17-31(24-30)40-35(43)36(37,38)39/h15-21,24,32-34,42H,3-14,22-23,25-27H2,1-2H3,(H,40,43)/t32-,33+,34+/m1/s1.

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

2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 684.19 g/mol, XLogP of 10.06, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6703788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).