ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate

C26H31F3N4O5 — CID 160514876

About ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate

ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 160514876) has the molecular formula C26H31F3N4O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 160514876
• Molecular Formula: C26H31F3N4O5
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.22
• IUPAC Name: ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2cccc(OC3CCC(Cc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)n2)CC1
• InChI: InChI=1S/C26H31F3N4O5/c1-2-37-25(34)32-14-12-31(13-15-32)23-4-3-5-24(30-23)38-20-9-6-18(7-10-20)16-19-8-11-22(33(35)36)21(17-19)26(27,28)29/h3-5,8,11,17-18,20H,2,6-7,9-10,12-16H2,1H3
• InChIKey: SYUPLLTYTDOGLP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
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 ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate (CID 160514876) is ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cccc(OC3CCC(Cc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)n2)CC1.

What is the InChIKey of ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is SYUPLLTYTDOGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O5/c1-2-37-25(34)32-14-12-31(13-15-32)23-4-3-5-24(30-23)38-20-9-6-18(7-10-20)16-19-8-11-22(33(35)36)21(17-19)26(27,28)29/h3-5,8,11,17-18,20H,2,6-7,9-10,12-16H2,1H3.

What are the key properties of ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate?

ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 536.55 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 160514876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).