2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide

C22H26F3N3O6 — CID 155866753

About 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide

2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 155866753) has the molecular formula C22H26F3N3O6 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
• PubChem CID: 155866753
• Molecular Formula: C22H26F3N3O6
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.18
• IUPAC Name: 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
• SMILES: Cc1c(C(=O)N2CC3(C2)CN(C)C(C(=O)N(C)C)CO3)oc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N3O4.C2HF3O2/c1-13-14-7-5-6-8-16(14)27-17(13)19(25)23-11-20(12-23)10-22(4)15(9-26-20)18(24)21(2)3;3-2(4,5)1(6)7/h5-8,15H,9-12H2,1-4H3;(H,6,7)
• InChIKey: UQCGIGLBLHWEHM-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 103.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide?

The IUPAC name of 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide (CID 155866753) is 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide?

The canonical SMILES for 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide is Cc1c(C(=O)N2CC3(C2)CN(C)C(C(=O)N(C)C)CO3)oc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide?

The InChIKey is UQCGIGLBLHWEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.C2HF3O2/c1-13-14-7-5-6-8-16(14)27-17(13)19(25)23-11-20(12-23)10-22(4)15(9-26-20)18(24)21(2)3;3-2(4,5)1(6)7/h5-8,15H,9-12H2,1-4H3;(H,6,7).

What are the key properties of 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide?

2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 485.46 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;N,N,8-trimethyl-2-(3-methyl-1-benzofuran-2-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 155866753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).