1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione

C35H35FN4O2 — CID 20711892

About 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione

1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione (PubChem CID 20711892) has the molecular formula C35H35FN4O2 and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

• Compound Name: 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione
• PubChem CID: 20711892
• Molecular Formula: C35H35FN4O2
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.27
• IUPAC Name: 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione
• SMILES: Cc1cccc(CC2C(=O)N(Cc3ccccc3)C(C)C(=O)N2CC2CN=CN2Cc2ccc3cccc(F)c3c2)c1
• InChI: InChI=1S/C35H35FN4O2/c1-24-8-6-11-27(16-24)18-33-35(42)39(21-26-9-4-3-5-10-26)25(2)34(41)40(33)22-30-19-37-23-38(30)20-28-14-15-29-12-7-13-32(36)31(29)17-28/h3-17,23,25,30,33H,18-22H2,1-2H3
• InChIKey: AHIKLJSDGKYCNU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 56.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione?

The IUPAC name of 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione (CID 20711892) is 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione.

What is the SMILES notation for 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione?

The canonical SMILES for 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione is Cc1cccc(CC2C(=O)N(Cc3ccccc3)C(C)C(=O)N2CC2CN=CN2Cc2ccc3cccc(F)c3c2)c1.

What is the InChIKey of 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione?

The InChIKey is AHIKLJSDGKYCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O2/c1-24-8-6-11-27(16-24)18-33-35(42)39(21-26-9-4-3-5-10-26)25(2)34(41)40(33)22-30-19-37-23-38(30)20-28-14-15-29-12-7-13-32(36)31(29)17-28/h3-17,23,25,30,33H,18-22H2,1-2H3.

What are the key properties of 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione?

1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 562.69 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[[3-[(8-fluoronaphthalen-2-yl)methyl]-4,5-dihydroimidazol-4-yl]methyl]-6-methyl-3-[(3-methylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 20711892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).