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

C31H35Cl3N2O5 — CID 6696446

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

2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 6696446) has the molecular formula C31H35Cl3N2O5 and a molecular weight of 621.99 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 6696446
• Molecular Formula: C31H35Cl3N2O5
• Molecular Weight: 621.99 g/mol
• Exact Mass: 620.16
• IUPAC Name: 2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O1
• InChI: InChI=1S/C31H35Cl3N2O5/c1-20(28(38)24-6-4-3-5-7-24)36(2)18-26-16-27(23-12-10-22(19-37)11-13-23)41-29(40-26)25-14-8-21(9-15-25)17-35-30(39)31(32,33)34/h3-15,20,26-29,37-38H,16-19H2,1-2H3,(H,35,39)/t20-,26+,27-,28-,29-/m1/s1
• InChIKey: GSZOJYRDOOKJFJ-WFBROBLNSA-N
• XLogP: 5.76
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.99
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
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 2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 6696446) is 2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O1.

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

The InChIKey is GSZOJYRDOOKJFJ-WFBROBLNSA-N. The full InChI is InChI=1S/C31H35Cl3N2O5/c1-20(28(38)24-6-4-3-5-7-24)36(2)18-26-16-27(23-12-10-22(19-37)11-13-23)41-29(40-26)25-14-8-21(9-15-25)17-35-30(39)31(32,33)34/h3-15,20,26-29,37-38H,16-19H2,1-2H3,(H,35,39)/t20-,26+,27-,28-,29-/m1/s1.

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

2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 621.99 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 6696446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).