4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile

C27H27FIN5O4S — CID 70287963

About 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 70287963) has the molecular formula C27H27FIN5O4S and a molecular weight of 663.51 g/mol. Its IUPAC name is 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile
• PubChem CID: 70287963
• Molecular Formula: C27H27FIN5O4S
• Molecular Weight: 663.51 g/mol
• Exact Mass: 663.08
• IUPAC Name: 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile
• SMILES: CS(=O)(=O)CC[C@H]1CN(c2cc(I)cc(CF)c2)C(=O)CN1CC(=O)c1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C27H27FIN5O4S/c1-39(37,38)7-6-23-15-34(24-9-21(11-28)8-22(29)10-24)27(36)17-32(23)16-26(35)25-13-31-18-33(25)14-20-4-2-19(12-30)3-5-20/h2-5,8-10,13,18,23H,6-7,11,14-17H2,1H3/t23-/m0/s1
• InChIKey: OGDUAQGBVWXUJU-QHCPKHFHSA-N
• XLogP: 3.21
• TPSA: 116.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile (CID 70287963) is 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile is CS(=O)(=O)CC[C@H]1CN(c2cc(I)cc(CF)c2)C(=O)CN1CC(=O)c1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile?

The InChIKey is OGDUAQGBVWXUJU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27FIN5O4S/c1-39(37,38)7-6-23-15-34(24-9-21(11-28)8-22(29)10-24)27(36)17-32(23)16-26(35)25-13-31-18-33(25)14-20-4-2-19(12-30)3-5-20/h2-5,8-10,13,18,23H,6-7,11,14-17H2,1H3/t23-/m0/s1.

What are the key properties of 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile?

4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 663.51 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-[(2S)-4-[3-(fluoromethyl)-5-iodophenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]acetyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70287963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).