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

C25H24Cl5N3O4 — CID 5071856

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

2,2,2-trichloro-N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 5071856) has the molecular formula C25H24Cl5N3O4 and a molecular weight of 607.75 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 5071856
• Molecular Formula: C25H24Cl5N3O4
• Molecular Weight: 607.75 g/mol
• Exact Mass: 605.02
• IUPAC Name: 2,2,2-trichloro-N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: CC1C(Cn2cnc(Cl)c2Cl)OC(c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C25H24Cl5N3O4/c1-14-19(11-33-13-32-21(26)22(33)27)36-23(37-20(14)17-6-4-16(12-34)5-7-17)18-8-2-15(3-9-18)10-31-24(35)25(28,29)30/h2-9,13-14,19-20,23,34H,10-12H2,1H3,(H,31,35)
• InChIKey: SHLMPAJLBWMFEN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	6.16
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-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 5071856) is 2,2,2-trichloro-N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide is CC1C(Cn2cnc(Cl)c2Cl)OC(c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is SHLMPAJLBWMFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl5N3O4/c1-14-19(11-33-13-32-21(26)22(33)27)36-23(37-20(14)17-6-4-16(12-34)5-7-17)18-8-2-15(3-9-18)10-31-24(35)25(28,29)30/h2-9,13-14,19-20,23,34H,10-12H2,1H3,(H,31,35).

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

2,2,2-trichloro-N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 607.75 g/mol, XLogP of 6.16, 7 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-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 5071856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).