N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

C31H34FN7O4 — CID 22487610

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22487610) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
• PubChem CID: 22487610
• Molecular Formula: C31H34FN7O4
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.27
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
• SMILES: COc1ccc(CN2CCN(c3cc(C)nc(-n4ccnc4)n3)CC2CC(=O)NCCc2ccc3c(c2)OCO3)cc1F
• InChI: InChI=1S/C31H34FN7O4/c1-21-13-29(36-31(35-21)39-10-9-33-19-39)38-12-11-37(17-23-4-5-26(41-2)25(32)14-23)24(18-38)16-30(40)34-8-7-22-3-6-27-28(15-22)43-20-42-27/h3-6,9-10,13-15,19,24H,7-8,11-12,16-18,20H2,1-2H3,(H,34,40)
• InChIKey: TVCINXVOWBOIRL-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22487610) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is COc1ccc(CN2CCN(c3cc(C)nc(-n4ccnc4)n3)CC2CC(=O)NCCc2ccc3c(c2)OCO3)cc1F.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The InChIKey is TVCINXVOWBOIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O4/c1-21-13-29(36-31(35-21)39-10-9-33-19-39)38-12-11-37(17-23-4-5-26(41-2)25(32)14-23)24(18-38)16-30(40)34-8-7-22-3-6-27-28(15-22)43-20-42-27/h3-6,9-10,13-15,19,24H,7-8,11-12,16-18,20H2,1-2H3,(H,34,40).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 587.66 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22487610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).