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

C29H34F3N3O4 — CID 87639134

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

[4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate (PubChem CID 87639134) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is [4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate
• PubChem CID: 87639134
• Molecular Formula: C29H34F3N3O4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.25
• IUPAC Name: [4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate
• SMILES: CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(NOC(=O)C(F)(F)F)cc3)CC4)c2O1
• InChI: InChI=1S/C29H34F3N3O4/c1-27(2)18-21-4-3-5-22(24(21)38-27)19-34-14-10-28(11-15-34)12-16-35(17-13-28)25(36)20-6-8-23(9-7-20)33-39-26(37)29(30,31)32/h3-9,33H,10-19H2,1-2H3
• InChIKey: QCVYUXHDFZZNNJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate (CID 87639134) is [4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate is CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(NOC(=O)C(F)(F)F)cc3)CC4)c2O1.

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

The InChIKey is QCVYUXHDFZZNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4/c1-27(2)18-21-4-3-5-22(24(21)38-27)19-34-14-10-28(11-15-34)12-16-35(17-13-28)25(36)20-6-8-23(9-7-20)33-39-26(37)29(30,31)32/h3-9,33H,10-19H2,1-2H3.

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

[4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate has a molecular weight of 545.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87639134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).