2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone

C24H25F6N5O4 — CID 134166961

About 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 134166961) has the molecular formula C24H25F6N5O4 and a molecular weight of 561.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 134166961
• Molecular Formula: C24H25F6N5O4
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.18
• IUPAC Name: 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
• SMILES: O=C(N1CCN(c2cncc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1)C(F)(F)F
• InChI: InChI=1S/C24H25F6N5O4/c25-23(26,27)20-11-16(3-6-21(20)35(37)38)32-15-1-4-18(5-2-15)39-19-12-17(13-31-14-19)33-7-9-34(10-8-33)22(36)24(28,29)30/h3,6,11-15,18,32H,1-2,4-5,7-10H2
• InChIKey: GKACRNIMIJWLSE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	5.02
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 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone (CID 134166961) is 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone is O=C(N1CCN(c2cncc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is GKACRNIMIJWLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N5O4/c25-23(26,27)20-11-16(3-6-21(20)35(37)38)32-15-1-4-18(5-2-15)39-19-12-17(13-31-14-19)33-7-9-34(10-8-33)22(36)24(28,29)30/h3,6,11-15,18,32H,1-2,4-5,7-10H2.

What are the key properties of 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone?

2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 561.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134166961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).