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

C37H33Cl2N3O5 — CID 6680920

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

N-(3-acetylphenyl)-2-[4-[(4S,5S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6680920) has the molecular formula C37H33Cl2N3O5 and a molecular weight of 670.59 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-[(4S,5S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[4-[(4S,5S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6680920
• Molecular Formula: C37H33Cl2N3O5
• Molecular Weight: 670.59 g/mol
• Exact Mass: 669.18
• IUPAC Name: N-(3-acetylphenyl)-2-[4-[(4S,5S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)Cc2ccc(C3O[C@H](Cn4cnc(Cl)c4Cl)[C@@H](c4ccccc4)[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C37H33Cl2N3O5/c1-23(44)29-8-5-9-30(19-29)41-32(45)18-24-10-16-28(17-11-24)37-46-31(20-42-22-40-35(38)36(42)39)33(26-6-3-2-4-7-26)34(47-37)27-14-12-25(21-43)13-15-27/h2-17,19,22,31,33-34,37,43H,18,20-21H2,1H3,(H,41,45)/t31-,33-,34+,37?/m1/s1
• InChIKey: VSGXRCDBUDXEBI-JFMDJFEUSA-N
• XLogP: 7.71
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.59
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[4-[(4S,5S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6680920) is N-(3-acetylphenyl)-2-[4-[(4S,5S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[4-[(4S,5S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)c1cccc(NC(=O)Cc2ccc(C3O[C@H](Cn4cnc(Cl)c4Cl)[C@@H](c4ccccc4)[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is VSGXRCDBUDXEBI-JFMDJFEUSA-N. The full InChI is InChI=1S/C37H33Cl2N3O5/c1-23(44)29-8-5-9-30(19-29)41-32(45)18-24-10-16-28(17-11-24)37-46-31(20-42-22-40-35(38)36(42)39)33(26-6-3-2-4-7-26)34(47-37)27-14-12-25(21-43)13-15-27/h2-17,19,22,31,33-34,37,43H,18,20-21H2,1H3,(H,41,45)/t31-,33-,34+,37?/m1/s1.

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

N-(3-acetylphenyl)-2-[4-[(4S,5S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 670.59 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[4-[(4S,5S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6680920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).