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

C24H27F3N2O — CID 19329525

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

(E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 19329525) has the molecular formula C24H27F3N2O and a molecular weight of 416.49 g/mol. Its IUPAC name is (E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 19329525
• Molecular Formula: C24H27F3N2O
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.21
• IUPAC Name: (E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: CC(C)c1ccc(/C=C/C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C24H27F3N2O/c1-18(2)21-9-6-19(7-10-21)8-11-23(30)29-14-12-28(13-15-29)17-20-4-3-5-22(16-20)24(25,26)27/h3-11,16,18H,12-15,17H2,1-2H3/b11-8+
• InChIKey: GEVGJBPERLSEPZ-DHZHZOJOSA-N
• XLogP: 5.19
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.49
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 (E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 19329525) is (E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is CC(C)c1ccc(/C=C/C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1.

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

The InChIKey is GEVGJBPERLSEPZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H27F3N2O/c1-18(2)21-9-6-19(7-10-21)8-11-23(30)29-14-12-28(13-15-29)17-20-4-3-5-22(16-20)24(25,26)27/h3-11,16,18H,12-15,17H2,1-2H3/b11-8+.

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

(E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19329525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).