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

C25H26Cl3N3O4S — CID 5074803

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

2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 5074803) has the molecular formula C25H26Cl3N3O4S and a molecular weight of 570.93 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 5074803
• Molecular Formula: C25H26Cl3N3O4S
• Molecular Weight: 570.93 g/mol
• Exact Mass: 569.07
• IUPAC Name: 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O1
• InChI: InChI=1S/C25H26Cl3N3O4S/c1-31-11-10-29-24(31)36-15-20-12-21(18-6-4-17(14-32)5-7-18)35-22(34-20)19-8-2-16(3-9-19)13-30-23(33)25(26,27)28/h2-11,20-22,32H,12-15H2,1H3,(H,30,33)
• InChIKey: DDFGRVCIDWUXPO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.93
LogP ≤ 5	5.24
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-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 5074803) is 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O1.

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

The InChIKey is DDFGRVCIDWUXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3N3O4S/c1-31-11-10-29-24(31)36-15-20-12-21(18-6-4-17(14-32)5-7-18)35-22(34-20)19-8-2-16(3-9-19)13-30-23(33)25(26,27)28/h2-11,20-22,32H,12-15H2,1H3,(H,30,33).

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

2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 570.93 g/mol, XLogP of 5.24, 8 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-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 5074803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).