4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid

C23H26F3N5O5 — CID 122423623

About 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid

4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 122423623) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid
• PubChem CID: 122423623
• Molecular Formula: C23H26F3N5O5
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.19
• IUPAC Name: 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(c2cccc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)n2)CC1
• InChI: InChI=1S/C23H26F3N5O5/c24-23(25,26)18-14-16(6-9-19(18)31(34)35)27-15-4-7-17(8-5-15)36-21-3-1-2-20(28-21)29-10-12-30(13-11-29)22(32)33/h1-3,6,9,14-15,17,27H,4-5,7-8,10-13H2,(H,32,33)
• InChIKey: CXLHTKSUCLQKKC-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 121.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.61
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid (CID 122423623) is 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid?

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

What is the InChIKey of 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid?

The InChIKey is CXLHTKSUCLQKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O5/c24-23(25,26)18-14-16(6-9-19(18)31(34)35)27-15-4-7-17(8-5-15)36-21-3-1-2-20(28-21)29-10-12-30(13-11-29)22(32)33/h1-3,6,9,14-15,17,27H,4-5,7-8,10-13H2,(H,32,33).

What are the key properties of 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid?

4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 509.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122423623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).