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

C36H33Cl2N3O4 — CID 4685327

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

N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 4685327) has the molecular formula C36H33Cl2N3O4 and a molecular weight of 642.58 g/mol. Its IUPAC name is N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 4685327
• Molecular Formula: C36H33Cl2N3O4
• Molecular Weight: 642.58 g/mol
• Exact Mass: 641.18
• IUPAC Name: N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: CC1C(Cn2cnc(Cl)c2Cl)OC(c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C36H33Cl2N3O4/c1-23-31(20-41-22-40-33(37)34(41)38)44-36(45-32(23)26-13-11-24(21-42)12-14-26)28-17-15-25(16-18-28)30-10-6-5-9-29(30)19-39-35(43)27-7-3-2-4-8-27/h2-18,22-23,31-32,36,42H,19-21H2,1H3,(H,39,43)
• InChIKey: WKAZZVXONKVUHU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 4685327) is N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is CC1C(Cn2cnc(Cl)c2Cl)OC(c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is WKAZZVXONKVUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2N3O4/c1-23-31(20-41-22-40-33(37)34(41)38)44-36(45-32(23)26-13-11-24(21-42)12-14-26)28-17-15-25(16-18-28)30-10-6-5-9-29(30)19-39-35(43)27-7-3-2-4-8-27/h2-18,22-23,31-32,36,42H,19-21H2,1H3,(H,39,43).

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

N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 642.58 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 4685327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).