1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone

C24H28F3N5O4 — CID 166751796

About 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 166751796) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 166751796
• Molecular Formula: C24H28F3N5O4
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.21
• IUPAC Name: 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2cccc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)n2)CC1
• InChI: InChI=1S/C24H28F3N5O4/c1-16(33)30-11-13-31(14-12-30)22-3-2-4-23(29-22)36-19-8-5-17(6-9-19)28-18-7-10-21(32(34)35)20(15-18)24(25,26)27/h2-4,7,10,15,17,19,28H,5-6,8-9,11-14H2,1H3
• InChIKey: NUUKARALWPMCCA-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
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 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone (CID 166751796) is 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)n2)CC1.

What is the InChIKey of 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is NUUKARALWPMCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-16(33)30-11-13-31(14-12-30)22-3-2-4-23(29-22)36-19-8-5-17(6-9-19)28-18-7-10-21(32(34)35)20(15-18)24(25,26)27/h2-4,7,10,15,17,19,28H,5-6,8-9,11-14H2,1H3.

What are the key properties of 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone?

1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 507.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166751796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).