3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

C23H25F3N2O — CID 5058306

About 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 5058306) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 5058306
• Molecular Formula: C23H25F3N2O
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.19
• IUPAC Name: 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: CC(C)c1ccc(C=CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C23H25F3N2O/c1-17(2)19-9-6-18(7-10-19)8-11-22(29)28-14-12-27(13-15-28)21-5-3-4-20(16-21)23(24,25)26/h3-11,16-17H,12-15H2,1-2H3
• InChIKey: YDOYRIMWQPTPIO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 5058306) is 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is CC(C)c1ccc(C=CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.

What is the InChIKey of 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is YDOYRIMWQPTPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-17(2)19-9-6-18(7-10-19)8-11-22(29)28-14-12-27(13-15-28)21-5-3-4-20(16-21)23(24,25)26/h3-11,16-17H,12-15H2,1-2H3.

What are the key properties of 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?

3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 402.46 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 5058306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).