N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

C31H34FN7O4 — CID 22488027

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22488027) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
• PubChem CID: 22488027
• Molecular Formula: C31H34FN7O4
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.27
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
• SMILES: COc1ccc(CN2CCN(c3cc(C)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCCO4)C2)cc1F
• InChI: InChI=1S/C31H34FN7O4/c1-21-13-29(36-31(35-21)38-8-7-33-20-38)39-10-9-37(18-23-4-5-26(41-2)25(32)14-23)19-24(39)16-30(40)34-17-22-3-6-27-28(15-22)43-12-11-42-27/h3-8,13-15,20,24H,9-12,16-19H2,1-2H3,(H,34,40)
• InChIKey: TVSWUZQRQRBKOS-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• 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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22488027) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

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

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is COc1ccc(CN2CCN(c3cc(C)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCCO4)C2)cc1F.

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

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

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(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, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).