[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C27H35F3N4O4 — CID 68969472

About [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 68969472) has the molecular formula C27H35F3N4O4 and a molecular weight of 536.60 g/mol. Its IUPAC name is [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 68969472
• Molecular Formula: C27H35F3N4O4
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.26
• IUPAC Name: [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cn1cnc(C(=O)N2CCC3(CCN(Cc4cccc5c4OC(C)(C)C5)CC3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H34N4O2.C2HF3O2/c1-24(2)15-19-5-4-6-20(22(19)31-24)16-28-11-7-25(8-12-28)9-13-29(14-10-25)23(30)21-17-27(3)18-26-21;3-2(4,5)1(6)7/h4-6,17-18H,7-16H2,1-3H3;(H,6,7)
• InChIKey: JTVDTMSCYRTYAB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 87.90 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	536.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 68969472) is [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cnc(C(=O)N2CCC3(CCN(Cc4cccc5c4OC(C)(C)C5)CC3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is JTVDTMSCYRTYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.C2HF3O2/c1-24(2)15-19-5-4-6-20(22(19)31-24)16-28-11-7-25(8-12-28)9-13-29(14-10-25)23(30)21-17-27(3)18-26-21;3-2(4,5)1(6)7/h4-6,17-18H,7-16H2,1-3H3;(H,6,7).

What are the key properties of [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 536.60 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68969472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).