2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane

C27H39F3N4O5 — CID 158285819

About 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane

2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane (PubChem CID 158285819) has the molecular formula C27H39F3N4O5 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane.

Molecular Properties

• Compound Name: 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
• PubChem CID: 158285819
• Molecular Formula: C27H39F3N4O5
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.29
• IUPAC Name: 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
• SMILES: C.O=C(COC1CCN(C(=O)C2CCCCC2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H35F3N4O5.CH4/c27-26(28,29)22-16-20(6-7-23(22)33(36)37)30-19-8-12-31(13-9-19)24(34)17-38-21-10-14-32(15-11-21)25(35)18-4-2-1-3-5-18;/h6-7,16,18-19,21,30H,1-5,8-15,17H2;1H4
• InChIKey: GKTQAOFPDXZDQM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 105.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane?

The IUPAC name of 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane (CID 158285819) is 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane.

What is the SMILES notation for 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane?

The canonical SMILES for 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane is C.O=C(COC1CCN(C(=O)C2CCCCC2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.

What is the InChIKey of 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane?

The InChIKey is GKTQAOFPDXZDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O5.CH4/c27-26(28,29)22-16-20(6-7-23(22)33(36)37)30-19-8-12-31(13-9-19)24(34)17-38-21-10-14-32(15-11-21)25(35)18-4-2-1-3-5-18;/h6-7,16,18-19,21,30H,1-5,8-15,17H2;1H4.

What are the key properties of 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane?

2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane has a molecular weight of 556.63 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane is sourced from PubChem (CID 158285819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).