2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide

C24H28F3N3O4 — CID 58118238

About 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide (PubChem CID 58118238) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide
• PubChem CID: 58118238
• Molecular Formula: C24H28F3N3O4
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide
• SMILES: O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)NCCCc1ccccc1
• InChI: InChI=1S/C24H28F3N3O4/c25-24(26,27)21-15-19(10-13-22(21)30(32)33)29-18-8-11-20(12-9-18)34-16-23(31)28-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,10,13,15,18,20,29H,4,7-9,11-12,14,16H2,(H,28,31)
• InChIKey: QEIDTCAMZOSLRE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 93.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide?

The IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide (CID 58118238) is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide.

What is the SMILES notation for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide?

The canonical SMILES for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)NCCCc1ccccc1.

What is the InChIKey of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide?

The InChIKey is QEIDTCAMZOSLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c25-24(26,27)21-15-19(10-13-22(21)30(32)33)29-18-8-11-20(12-9-18)34-16-23(31)28-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,10,13,15,18,20,29H,4,7-9,11-12,14,16H2,(H,28,31).

What are the key properties of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide?

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide has a molecular weight of 479.50 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 58118238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).