1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C33H39FN4O — CID 68744995

About 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68744995) has the molecular formula C33H39FN4O and a molecular weight of 526.70 g/mol. Its IUPAC name is 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 68744995
• Molecular Formula: C33H39FN4O
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.31
• IUPAC Name: 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• SMILES: Cc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(C(=O)C=Cc3c(F)cccc3N3CCN(C)CC3)c2)c1
• InChI: InChI=1S/C33H39FN4O/c1-24-20-25(2)22-27(21-24)26-8-10-32(38-18-14-36(4)15-19-38)29(23-26)33(39)11-9-28-30(34)6-5-7-31(28)37-16-12-35(3)13-17-37/h5-11,20-23H,12-19H2,1-4H3
• InChIKey: OABBSMBDAZCTNW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 30.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68744995) is 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(C(=O)C=Cc3c(F)cccc3N3CCN(C)CC3)c2)c1.

What is the InChIKey of 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is OABBSMBDAZCTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O/c1-24-20-25(2)22-27(21-24)26-8-10-32(38-18-14-36(4)15-19-38)29(23-26)33(39)11-9-28-30(34)6-5-7-31(28)37-16-12-35(3)13-17-37/h5-11,20-23H,12-19H2,1-4H3.

What are the key properties of 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 526.70 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).