[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

C26H29F4N3O5 — CID 68968092

About [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 68968092) has the molecular formula C26H29F4N3O5 and a molecular weight of 539.53 g/mol. Its IUPAC name is [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 68968092
• Molecular Formula: C26H29F4N3O5
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.20
• IUPAC Name: [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC2(CCN(Cc3cc(F)cc4c3OCOC4)CC2)CC1
• InChI: InChI=1S/C24H28FN3O3.C2HF3O2/c25-21-13-19(22-20(14-21)16-30-17-31-22)15-27-9-3-24(4-10-27)5-11-28(12-6-24)23(29)18-1-7-26-8-2-18;3-2(4,5)1(6)7/h1-2,7-8,13-14H,3-6,9-12,15-17H2;(H,6,7)
• InChIKey: SBQFBYWFORFNQK-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 68968092) is [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC2(CCN(Cc3cc(F)cc4c3OCOC4)CC2)CC1.

What is the InChIKey of [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is SBQFBYWFORFNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3.C2HF3O2/c25-21-13-19(22-20(14-21)16-30-17-31-22)15-27-9-3-24(4-10-27)5-11-28(12-6-24)23(29)18-1-7-26-8-2-18;3-2(4,5)1(6)7/h1-2,7-8,13-14H,3-6,9-12,15-17H2;(H,6,7).

What are the key properties of [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?

[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 539.53 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68968092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).