3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile

C23H18F4N4O3 — CID 146465175

About 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile

3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile (PubChem CID 146465175) has the molecular formula C23H18F4N4O3 and a molecular weight of 474.41 g/mol. Its IUPAC name is 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile
• PubChem CID: 146465175
• Molecular Formula: C23H18F4N4O3
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.13
• IUPAC Name: 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile
• SMILES: N#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@]3(CCN(C=O)C3)C2=O)c(F)c1
• InChI: InChI=1S/C23H18F4N4O3/c24-18-9-16(10-28)3-6-19(18)30-12-20(33)31(22(21(30)34)7-8-29(13-22)14-32)11-15-1-4-17(5-2-15)23(25,26)27/h1-6,9,14H,7-8,11-13H2/t22-/m0/s1
• InChIKey: LXGPCKDVAQSYQZ-QFIPXVFZSA-N
• XLogP: 2.69
• TPSA: 84.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile?

The IUPAC name of 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile (CID 146465175) is 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile is N#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@]3(CCN(C=O)C3)C2=O)c(F)c1.

What is the InChIKey of 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile?

The InChIKey is LXGPCKDVAQSYQZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18F4N4O3/c24-18-9-16(10-28)3-6-19(18)30-12-20(33)31(22(21(30)34)7-8-29(13-22)14-32)11-15-1-4-17(5-2-15)23(25,26)27/h1-6,9,14H,7-8,11-13H2/t22-/m0/s1.

What are the key properties of 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile?

3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile has a molecular weight of 474.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile is sourced from PubChem (CID 146465175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).