2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid

C26H26F3NO3 — CID 76744655

About 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid

2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (PubChem CID 76744655) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
• PubChem CID: 76744655
• Molecular Formula: C26H26F3NO3
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.19
• IUPAC Name: 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
• SMILES: Cc1ccc2c(c1)C1(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC1)CC2CC(=O)O
• InChI: InChI=1S/C26H26F3NO3/c1-17-6-8-20-19(15-24(32)33)16-25(22(20)14-17)10-12-30(13-11-25)23(31)9-7-18-4-2-3-5-21(18)26(27,28)29/h2-9,14,19H,10-13,15-16H2,1H3,(H,32,33)
• InChIKey: UYUJJPHLKAFXEI-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?

The IUPAC name of 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (CID 76744655) is 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.

What is the SMILES notation for 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?

The canonical SMILES for 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid is Cc1ccc2c(c1)C1(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC1)CC2CC(=O)O.

What is the InChIKey of 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?

The InChIKey is UYUJJPHLKAFXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-17-6-8-20-19(15-24(32)33)16-25(22(20)14-17)10-12-30(13-11-25)23(31)9-7-18-4-2-3-5-21(18)26(27,28)29/h2-9,14,19H,10-13,15-16H2,1H3,(H,32,33).

What are the key properties of 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?

2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid has a molecular weight of 457.49 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid is sourced from PubChem (CID 76744655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).