N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide

C26H28F2N2O3 — CID 91939961

About N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide

N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide (PubChem CID 91939961) has the molecular formula C26H28F2N2O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
• PubChem CID: 91939961
• Molecular Formula: C26H28F2N2O3
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.21
• IUPAC Name: N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
• SMILES: CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C=Cc3cccc(F)c3F)CC2)[C@H]1OC
• InChI: InChI=1S/C26H28F2N2O3/c1-3-21(31)29-24-18-8-4-5-9-19(18)26(25(24)33-2)13-15-30(16-14-26)22(32)12-11-17-7-6-10-20(27)23(17)28/h4-12,24-25H,3,13-16H2,1-2H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: CXSZLLKTQZBOPL-RPBOFIJWSA-N
• XLogP: 4.13
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?

The IUPAC name of N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide (CID 91939961) is N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide.

What is the SMILES notation for N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?

The canonical SMILES for N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide is CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C=Cc3cccc(F)c3F)CC2)[C@H]1OC.

What is the InChIKey of N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?

The InChIKey is CXSZLLKTQZBOPL-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H28F2N2O3/c1-3-21(31)29-24-18-8-4-5-9-19(18)26(25(24)33-2)13-15-30(16-14-26)22(32)12-11-17-7-6-10-20(27)23(17)28/h4-12,24-25H,3,13-16H2,1-2H3,(H,29,31)/t24-,25+/m1/s1.

What are the key properties of N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?

N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide has a molecular weight of 454.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1'-[3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide is sourced from PubChem (CID 91939961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).