3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one

C27H34F3N5O5 — CID 134166854

About 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one

3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 134166854) has the molecular formula C27H34F3N5O5 and a molecular weight of 565.59 g/mol. Its IUPAC name is 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one
• PubChem CID: 134166854
• Molecular Formula: C27H34F3N5O5
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.25
• IUPAC Name: 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one
• SMILES: CCOCCC(=O)N1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1
• InChI: InChI=1S/C27H34F3N5O5/c1-2-39-16-10-26(36)34-14-12-33(13-15-34)25-18-22(9-11-31-25)40-21-6-3-19(4-7-21)32-20-5-8-24(35(37)38)23(17-20)27(28,29)30/h5,8-9,11,17-19,21,32H,2-4,6-7,10,12-16H2,1H3
• InChIKey: POTACDYUQWLEAN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 110.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 134166854) is 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one is CCOCCC(=O)N1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1.

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

The InChIKey is POTACDYUQWLEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O5/c1-2-39-16-10-26(36)34-14-12-33(13-15-34)25-18-22(9-11-31-25)40-21-6-3-19(4-7-21)32-20-5-8-24(35(37)38)23(17-20)27(28,29)30/h5,8-9,11,17-19,21,32H,2-4,6-7,10,12-16H2,1H3.

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

3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 565.59 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-1-[4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 134166854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).