4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile

C25H24F2N4O3 — CID 167557197

About 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile

4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile (PubChem CID 167557197) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile
• PubChem CID: 167557197
• Molecular Formula: C25H24F2N4O3
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.18
• IUPAC Name: 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile
• SMILES: CCC(=O)N1CC2(C1)C(=O)N(c1ccc(C#N)cc1)CC(=O)N2Cc1ccc(C(C)(F)F)cc1
• InChI: InChI=1S/C25H24F2N4O3/c1-3-21(32)29-15-25(16-29)23(34)30(20-10-6-17(12-28)7-11-20)14-22(33)31(25)13-18-4-8-19(9-5-18)24(2,26)27/h4-11H,3,13-16H2,1-2H3
• InChIKey: DDWOZSLAAKUYTK-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 84.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile?

The IUPAC name of 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile (CID 167557197) is 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile.

What is the SMILES notation for 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile?

The canonical SMILES for 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile is CCC(=O)N1CC2(C1)C(=O)N(c1ccc(C#N)cc1)CC(=O)N2Cc1ccc(C(C)(F)F)cc1.

What is the InChIKey of 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile?

The InChIKey is DDWOZSLAAKUYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-3-21(32)29-15-25(16-29)23(34)30(20-10-6-17(12-28)7-11-20)14-22(33)31(25)13-18-4-8-19(9-5-18)24(2,26)27/h4-11H,3,13-16H2,1-2H3.

What are the key properties of 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile?

4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile has a molecular weight of 466.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile is sourced from PubChem (CID 167557197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).