N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide

C25H24F3N3O4 — CID 90149868

About N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide

N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (PubChem CID 90149868) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.

Molecular Properties

• Compound Name: N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
• PubChem CID: 90149868
• Molecular Formula: C25H24F3N3O4
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
• SMILES: O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C25H24F3N3O4/c26-25(27,28)22-14-20(9-12-23(22)31(33)34)29-18-7-10-21(11-8-18)35-15-24(32)30-19-6-5-16-3-1-2-4-17(16)13-19/h1-6,9,12-14,18,21,29H,7-8,10-11,15H2,(H,30,32)
• InChIKey: SWWYMQCTINTTRO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 93.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?

The IUPAC name of N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (CID 90149868) is N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.

What is the SMILES notation for N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?

The canonical SMILES for N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)Nc1ccc2ccccc2c1.

What is the InChIKey of N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?

The InChIKey is SWWYMQCTINTTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c26-25(27,28)22-14-20(9-12-23(22)31(33)34)29-18-7-10-21(11-8-18)35-15-24(32)30-19-6-5-16-3-1-2-4-17(16)13-19/h1-6,9,12-14,18,21,29H,7-8,10-11,15H2,(H,30,32).

What are the key properties of N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?

N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide has a molecular weight of 487.48 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is sourced from PubChem (CID 90149868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).