[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

C27H33F3N4O4 — CID 68969476

About [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate

[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (PubChem CID 68969476) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
• PubChem CID: 68969476
• Molecular Formula: C27H33F3N4O4
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.25
• IUPAC Name: [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
• SMILES: Cn1cnc(C(=O)N2CCC3(CCN(Cc4cccc5c4OC(C)(C)C5)CC3OC(=O)C(F)(F)F)CC2)c1
• InChI: InChI=1S/C27H33F3N4O4/c1-25(2)13-18-5-4-6-19(22(18)38-25)14-33-10-7-26(21(16-33)37-24(36)27(28,29)30)8-11-34(12-9-26)23(35)20-15-32(3)17-31-20/h4-6,15,17,21H,7-14,16H2,1-3H3
• InChIKey: MUFPNYJGHADLPG-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate (CID 68969476) is [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is Cn1cnc(C(=O)N2CCC3(CCN(Cc4cccc5c4OC(C)(C)C5)CC3OC(=O)C(F)(F)F)CC2)c1.

What is the InChIKey of [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?

The InChIKey is MUFPNYJGHADLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-25(2)13-18-5-4-6-19(22(18)38-25)14-33-10-7-26(21(16-33)37-24(36)27(28,29)30)8-11-34(12-9-26)23(35)20-15-32(3)17-31-20/h4-6,15,17,21H,7-14,16H2,1-3H3.

What are the key properties of [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate?

[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 534.58 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68969476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).