4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile

C22H22FI2N3O2 — CID 54235297

About 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile

4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile (PubChem CID 54235297) has the molecular formula C22H22FI2N3O2 and a molecular weight of 633.24 g/mol. Its IUPAC name is 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile
• PubChem CID: 54235297
• Molecular Formula: C22H22FI2N3O2
• Molecular Weight: 633.24 g/mol
• Exact Mass: 632.98
• IUPAC Name: 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1c(I)cc(C#N)cc1I
• InChI: InChI=1S/C22H22FI2N3O2/c1-14-11-28(15(2)10-27(14)12-16-3-5-18(23)6-4-16)21(29)13-30-22-19(24)7-17(9-26)8-20(22)25/h3-8,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QMDCPOFMDNQFHK-LSDHHAIUSA-N
• XLogP: 4.41
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.24
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile?

The IUPAC name of 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile (CID 54235297) is 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile.

What is the SMILES notation for 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile?

The canonical SMILES for 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1c(I)cc(C#N)cc1I.

What is the InChIKey of 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile?

The InChIKey is QMDCPOFMDNQFHK-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H22FI2N3O2/c1-14-11-28(15(2)10-27(14)12-16-3-5-18(23)6-4-16)21(29)13-30-22-19(24)7-17(9-26)8-20(22)25/h3-8,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1.

What are the key properties of 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile?

4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile has a molecular weight of 633.24 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzonitrile is sourced from PubChem (CID 54235297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).