N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide

C25H31F3N6O3S — CID 134166894

About N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide

N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide (PubChem CID 134166894) has the molecular formula C25H31F3N6O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide
• PubChem CID: 134166894
• Molecular Formula: C25H31F3N6O3S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide
• SMILES: CCNC(=S)N1CCN(c2cncc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1
• InChI: InChI=1S/C25H31F3N6O3S/c1-2-30-24(38)33-11-9-32(10-12-33)19-14-21(16-29-15-19)37-20-6-3-17(4-7-20)31-18-5-8-23(34(35)36)22(13-18)25(26,27)28/h5,8,13-17,20,31H,2-4,6-7,9-12H2,1H3,(H,30,38)
• InChIKey: LJUSGNQYVCLYDC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 95.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide?

The IUPAC name of N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide (CID 134166894) is N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide?

The canonical SMILES for N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide is CCNC(=S)N1CCN(c2cncc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1.

What is the InChIKey of N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide?

The InChIKey is LJUSGNQYVCLYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3S/c1-2-30-24(38)33-11-9-32(10-12-33)19-14-21(16-29-15-19)37-20-6-3-17(4-7-20)31-18-5-8-23(34(35)36)22(13-18)25(26,27)28/h5,8,13-17,20,31H,2-4,6-7,9-12H2,1H3,(H,30,38).

What are the key properties of N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide?

N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide has a molecular weight of 552.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide is sourced from PubChem (CID 134166894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).