3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one

C28H26F4N2O2 — CID 68742637

About 3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one

3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one (PubChem CID 68742637) has the molecular formula C28H26F4N2O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
• PubChem CID: 68742637
• Molecular Formula: C28H26F4N2O2
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.19
• IUPAC Name: 3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(C=CC(=O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2N2CCN(C)CC2)c(F)c1
• InChI: InChI=1S/C28H26F4N2O2/c1-33-12-14-34(15-13-33)26-10-7-21(20-4-3-5-22(16-20)28(30,31)32)17-24(26)27(35)11-8-19-6-9-23(36-2)18-25(19)29/h3-11,16-18H,12-15H2,1-2H3
• InChIKey: LNCFSESFVSNCIK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one (CID 68742637) is 3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2N2CCN(C)CC2)c(F)c1.

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

The InChIKey is LNCFSESFVSNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N2O2/c1-33-12-14-34(15-13-33)26-10-7-21(20-4-3-5-22(16-20)28(30,31)32)17-24(26)27(35)11-8-19-6-9-23(36-2)18-25(19)29/h3-11,16-18H,12-15H2,1-2H3.

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

3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one has a molecular weight of 498.52 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68742637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).