[1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate

C31H33F5N2O3 — CID 67159984

About [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate

[1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate (PubChem CID 67159984) has the molecular formula C31H33F5N2O3 and a molecular weight of 576.61 g/mol. Its IUPAC name is [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate
• PubChem CID: 67159984
• Molecular Formula: C31H33F5N2O3
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.24
• IUPAC Name: [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate
• SMILES: O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(CN2CCC3(CCc4ccccc43)CC2)OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C31H33F5N2O3/c32-24-17-21(18-25(33)19-24)5-6-28(39)38-13-8-23(9-14-38)27(41-29(40)31(34,35)36)20-37-15-11-30(12-16-37)10-7-22-3-1-2-4-26(22)30/h1-6,17-19,23,27H,7-16,20H2/b6-5+
• InChIKey: ABBOGVICLTZOQE-AATRIKPKSA-N
• XLogP: 5.67
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	5.67
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 [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate (CID 67159984) is [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate is O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(CN2CCC3(CCc4ccccc43)CC2)OC(=O)C(F)(F)F)CC1.

What is the InChIKey of [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate?

The InChIKey is ABBOGVICLTZOQE-AATRIKPKSA-N. The full InChI is InChI=1S/C31H33F5N2O3/c32-24-17-21(18-25(33)19-24)5-6-28(39)38-13-8-23(9-14-38)27(41-29(40)31(34,35)36)20-37-15-11-30(12-16-37)10-7-22-3-1-2-4-26(22)30/h1-6,17-19,23,27H,7-16,20H2/b6-5+.

What are the key properties of [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate?

[1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate has a molecular weight of 576.61 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67159984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).