2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

C29H35F6N3O6 — CID 155847153

About 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847153) has the molecular formula C29H35F6N3O6 and a molecular weight of 635.60 g/mol. Its IUPAC name is 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847153
• Molecular Formula: C29H35F6N3O6
• Molecular Weight: 635.60 g/mol
• Exact Mass: 635.24
• IUPAC Name: 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(C(=O)CC2CC3(CCN(Cc4ccoc4)CC3)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O2.2C2HF3O2/c1-26-11-13-28(14-12-26)24(29)16-21-17-25(23-5-3-2-4-22(21)23)7-9-27(10-8-25)18-20-6-15-30-19-20;2*3-2(4,5)1(6)7/h2-6,15,19,21H,7-14,16-18H2,1H3;2*(H,6,7)
• InChIKey: ASFRKWJNEAQMTP-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155847153) is 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)CC2CC3(CCN(Cc4ccoc4)CC3)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ASFRKWJNEAQMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2.2C2HF3O2/c1-26-11-13-28(14-12-26)24(29)16-21-17-25(23-5-3-2-4-22(21)23)7-9-27(10-8-25)18-20-6-15-30-19-20;2*3-2(4,5)1(6)7/h2-6,15,19,21H,7-14,16-18H2,1H3;2*(H,6,7).

What are the key properties of 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 635.60 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).