3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide

C29H30F3N3O5 — CID 161463663

About 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide

3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide (PubChem CID 161463663) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide.

Molecular Properties

• Compound Name: 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide
• PubChem CID: 161463663
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide
• SMILES: Cc1ccc2cc(CC(=O)C(=O)NCCOC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccc2c1
• InChI: InChI=1S/C29H30F3N3O5/c1-18-2-4-21-15-19(3-5-20(21)14-18)16-27(36)28(37)33-12-13-40-24-9-6-22(7-10-24)34-23-8-11-26(35(38)39)25(17-23)29(30,31)32/h2-5,8,11,14-15,17,22,24,34H,6-7,9-10,12-13,16H2,1H3,(H,33,37)
• InChIKey: WCDKKPIMBCJXDE-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide?

The IUPAC name of 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide (CID 161463663) is 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide.

What is the SMILES notation for 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide?

The canonical SMILES for 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide is Cc1ccc2cc(CC(=O)C(=O)NCCOC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccc2c1.

What is the InChIKey of 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide?

The InChIKey is WCDKKPIMBCJXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c1-18-2-4-21-15-19(3-5-20(21)14-18)16-27(36)28(37)33-12-13-40-24-9-6-22(7-10-24)34-23-8-11-26(35(38)39)25(17-23)29(30,31)32/h2-5,8,11,14-15,17,22,24,34H,6-7,9-10,12-13,16H2,1H3,(H,33,37).

What are the key properties of 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide?

3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide has a molecular weight of 557.57 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methylnaphthalen-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide is sourced from PubChem (CID 161463663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).