(E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C26H25F4NO2 — CID 89415847

About (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 89415847) has the molecular formula C26H25F4NO2 and a molecular weight of 459.48 g/mol. Its IUPAC name is (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 89415847
• Molecular Formula: C26H25F4NO2
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.18
• IUPAC Name: (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: CC(=O)CC1CC2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C26H25F4NO2/c1-17(32)14-19-16-25(23-15-20(27)7-8-21(19)23)10-12-31(13-11-25)24(33)9-6-18-4-2-3-5-22(18)26(28,29)30/h2-9,15,19H,10-14,16H2,1H3/b9-6+
• InChIKey: LOECGXPXWIEBPY-RMKNXTFCSA-N
• XLogP: 5.88
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	5.88
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)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 89415847) is (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is CC(=O)CC1CC2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(F)ccc21.

What is the InChIKey of (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is LOECGXPXWIEBPY-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H25F4NO2/c1-17(32)14-19-16-25(23-15-20(27)7-8-21(19)23)10-12-31(13-11-25)24(33)9-6-18-4-2-3-5-22(18)26(28,29)30/h2-9,15,19H,10-14,16H2,1H3/b9-6+.

What are the key properties of (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?

(E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 459.48 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-fluoro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 89415847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).