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]acetamide

C24H22Cl5N3O4 — CID 5127641

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]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]acetamide (PubChem CID 5127641) has the molecular formula C24H22Cl5N3O4 and a molecular weight of 593.72 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]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]acetamide
• PubChem CID: 5127641
• Molecular Formula: C24H22Cl5N3O4
• Molecular Weight: 593.72 g/mol
• Exact Mass: 591.01
• 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]acetamide
• SMILES: CC1C(Cn2cnc(Cl)c2Cl)OC(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C24H22Cl5N3O4/c1-13-18(10-32-12-30-20(25)21(32)26)35-22(36-19(13)15-4-2-14(11-33)3-5-15)16-6-8-17(9-7-16)31-23(34)24(27,28)29/h2-9,12-13,18-19,22,33H,10-11H2,1H3,(H,31,34)
• InChIKey: JWNZQYUJERYGAX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	6.48
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]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]acetamide (CID 5127641) 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]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]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]acetamide is CC1C(Cn2cnc(Cl)c2Cl)OC(c2ccc(NC(=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]acetamide?

The InChIKey is JWNZQYUJERYGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl5N3O4/c1-13-18(10-32-12-30-20(25)21(32)26)35-22(36-19(13)15-4-2-14(11-33)3-5-15)16-6-8-17(9-7-16)31-23(34)24(27,28)29/h2-9,12-13,18-19,22,33H,10-11H2,1H3,(H,31,34).

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]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]acetamide has a molecular weight of 593.72 g/mol, XLogP of 6.48, 6 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]acetamide is sourced from PubChem (CID 5127641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).