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

C33H31Cl3N2O4S — CID 5001054

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

2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 5001054) has the molecular formula C33H31Cl3N2O4S and a molecular weight of 658.05 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 5001054
• Molecular Formula: C33H31Cl3N2O4S
• Molecular Weight: 658.05 g/mol
• Exact Mass: 656.11
• IUPAC Name: 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CC1C(CSc2ccccn2)OC(c2ccc(-c3ccccc3CNC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C33H31Cl3N2O4S/c1-21-28(20-43-29-8-4-5-17-37-29)41-31(42-30(21)24-11-9-22(19-39)10-12-24)25-15-13-23(14-16-25)27-7-3-2-6-26(27)18-38-32(40)33(34,35)36/h2-17,21,28,30-31,39H,18-20H2,1H3,(H,38,40)
• InChIKey: LYBNGYNWZMTSBI-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.05
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
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-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 5001054) is 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC1C(CSc2ccccn2)OC(c2ccc(-c3ccccc3CNC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is LYBNGYNWZMTSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl3N2O4S/c1-21-28(20-43-29-8-4-5-17-37-29)41-31(42-30(21)24-11-9-22(19-39)10-12-24)25-15-13-23(14-16-25)27-7-3-2-6-26(27)18-38-32(40)33(34,35)36/h2-17,21,28,30-31,39H,18-20H2,1H3,(H,38,40).

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

2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 658.05 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 5001054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).