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

C30H31ClFN7O4 — CID 22488023

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide (PubChem CID 22488023) has the molecular formula C30H31ClFN7O4 and a molecular weight of 608.07 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
• PubChem CID: 22488023
• Molecular Formula: C30H31ClFN7O4
• Molecular Weight: 608.07 g/mol
• Exact Mass: 607.21
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
• SMILES: COc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCCc3ccc4c(c3)OCO4)C2)cc1F
• InChI: InChI=1S/C30H31ClFN7O4/c1-41-24-4-3-21(12-23(24)32)16-37-10-11-39(28-15-27(31)35-30(36-28)38-9-8-33-18-38)22(17-37)14-29(40)34-7-6-20-2-5-25-26(13-20)43-19-42-25/h2-5,8-9,12-13,15,18,22H,6-7,10-11,14,16-17,19H2,1H3,(H,34,40)
• InChIKey: JCDLZQFLFIMXAJ-UHFFFAOYSA-N
• XLogP: 3.63
• 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	608.07
LogP ≤ 5	3.63
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-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide (CID 22488023) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide.

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

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide is COc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCCc3ccc4c(c3)OCO4)C2)cc1F.

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

The InChIKey is JCDLZQFLFIMXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O4/c1-41-24-4-3-21(12-23(24)32)16-37-10-11-39(28-15-27(31)35-30(36-28)38-9-8-33-18-38)22(17-37)14-29(40)34-7-6-20-2-5-25-26(13-20)43-19-42-25/h2-5,8-9,12-13,15,18,22H,6-7,10-11,14,16-17,19H2,1H3,(H,34,40).

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide has a molecular weight of 608.07 g/mol, XLogP of 3.63, 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-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 22488023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).