2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C21H22F3N3O5 — CID 155862799

About 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155862799) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155862799
• Molecular Formula: C21H22F3N3O5
• Molecular Weight: 453.42 g/mol
• Exact Mass: 453.15
• IUPAC Name: 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
• SMILES: CN1CC(=O)N(c2ccccc2)CC12CCN(C(=O)c1ccco1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H21N3O3.C2HF3O2/c1-20-12-17(23)22(15-6-3-2-4-7-15)14-19(20)9-10-21(13-19)18(24)16-8-5-11-25-16;3-2(4,5)1(6)7/h2-8,11H,9-10,12-14H2,1H3;(H,6,7)
• InChIKey: CPCHXPXDNXFANS-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.42
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155862799) is 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2ccccc2)CC12CCN(C(=O)c1ccco1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

The InChIKey is CPCHXPXDNXFANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.C2HF3O2/c1-20-12-17(23)22(15-6-3-2-4-7-15)14-19(20)9-10-21(13-19)18(24)16-8-5-11-25-16;3-2(4,5)1(6)7/h2-8,11H,9-10,12-14H2,1H3;(H,6,7).

What are the key properties of 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?

2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).