2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide

C31H35Cl3N2O4 — CID 4156204

About 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide

2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 4156204) has the molecular formula C31H35Cl3N2O4 and a molecular weight of 605.99 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 4156204
• Molecular Formula: C31H35Cl3N2O4
• Molecular Weight: 605.99 g/mol
• Exact Mass: 604.17
• IUPAC Name: 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: CC1C(CN(C)C(C)c2ccccc2)OC(c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C31H35Cl3N2O4/c1-20-27(18-36(3)21(2)24-7-5-4-6-8-24)39-29(40-28(20)25-13-11-23(19-37)12-14-25)26-15-9-22(10-16-26)17-35-30(38)31(32,33)34/h4-16,20-21,27-29,37H,17-19H2,1-3H3,(H,35,38)
• InChIKey: KJYRUQHFDPFFIT-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.99
LogP ≤ 5	6.65
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 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 4156204) is 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is CC1C(CN(C)C(C)c2ccccc2)OC(c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The InChIKey is KJYRUQHFDPFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl3N2O4/c1-20-27(18-36(3)21(2)24-7-5-4-6-8-24)39-29(40-28(20)25-13-11-23(19-37)12-14-25)26-15-9-22(10-16-26)17-35-30(38)31(32,33)34/h4-16,20-21,27-29,37H,17-19H2,1-3H3,(H,35,38).

What are the key properties of 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 605.99 g/mol, XLogP of 6.65, 9 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-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 4156204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).