2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

C28H32F6N2O4 — CID 147056423

About 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 147056423) has the molecular formula C28H32F6N2O4 and a molecular weight of 574.56 g/mol. Its IUPAC name is 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 147056423
• Molecular Formula: C28H32F6N2O4
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
• SMILES: COCCCOc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2
• InChI: InChI=1S/C28H32F6N2O4/c1-38-15-4-16-39-24-17-19(29)7-8-20(24)22-18-35-12-9-26(22)10-13-36(14-11-26)25(37)27(30,31)21-5-2-3-6-23(21)40-28(32,33)34/h2-3,5-8,17,22,35H,4,9-16,18H2,1H3
• InChIKey: BCIADWPBYRRJLY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?

The IUPAC name of 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (CID 147056423) is 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.

What is the SMILES notation for 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?

The canonical SMILES for 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is COCCCOc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2.

What is the InChIKey of 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?

The InChIKey is BCIADWPBYRRJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O4/c1-38-15-4-16-39-24-17-19(29)7-8-20(24)22-18-35-12-9-26(22)10-13-36(14-11-26)25(37)27(30,31)21-5-2-3-6-23(21)40-28(32,33)34/h2-3,5-8,17,22,35H,4,9-16,18H2,1H3.

What are the key properties of 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?

2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 574.56 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 147056423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).