4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C24H25F3N4O5 — CID 17380268

About 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 17380268) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
• PubChem CID: 17380268
• Molecular Formula: C24H25F3N4O5
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
• SMILES: CC1CCOC2(O1)C(=O)N(CN1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)c1ccccc12
• InChI: InChI=1S/C24H25F3N4O5/c1-16-8-13-35-23(36-16)18-4-2-3-5-19(18)30(22(23)32)15-28-9-11-29(12-10-28)20-7-6-17(24(25,26)27)14-21(20)31(33)34/h2-7,14,16H,8-13,15H2,1H3
• InChIKey: CSSASOXVCYJHKF-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 88.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?

The IUPAC name of 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 17380268) is 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

What is the SMILES notation for 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?

The canonical SMILES for 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is CC1CCOC2(O1)C(=O)N(CN1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)c1ccccc12.

What is the InChIKey of 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?

The InChIKey is CSSASOXVCYJHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5/c1-16-8-13-35-23(36-16)18-4-2-3-5-19(18)30(22(23)32)15-28-9-11-29(12-10-28)20-7-6-17(24(25,26)27)14-21(20)31(33)34/h2-7,14,16H,8-13,15H2,1H3.

What are the key properties of 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?

4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 506.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 17380268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).