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

C32H32Cl3N3O4S — CID 3412298

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

2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 3412298) has the molecular formula C32H32Cl3N3O4S and a molecular weight of 661.05 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 3412298
• Molecular Formula: C32H32Cl3N3O4S
• Molecular Weight: 661.05 g/mol
• Exact Mass: 659.12
• IUPAC Name: 2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CC1C(CSc2nccn2C)OC(c2ccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C32H32Cl3N3O4S/c1-20-27(19-43-31-36-14-15-38(31)2)41-29(42-28(20)24-8-6-21(18-39)7-9-24)25-12-10-23(11-13-25)26-5-3-4-22(16-26)17-37-30(40)32(33,34)35/h3-16,20,27-29,39H,17-19H2,1-2H3,(H,37,40)
• InChIKey: DRTPVQWDMFHTBJ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.05
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 3412298) is 2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC1C(CSc2nccn2C)OC(c2ccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is DRTPVQWDMFHTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl3N3O4S/c1-20-27(19-43-31-36-14-15-38(31)2)41-29(42-28(20)24-8-6-21(18-39)7-9-24)25-12-10-23(11-13-25)26-5-3-4-22(16-26)17-37-30(40)32(33,34)35/h3-16,20,27-29,39H,17-19H2,1-2H3,(H,37,40).

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

2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 661.05 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 3412298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).