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

C29H36F3N5O4 — CID 122423614

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

2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 122423614) has the molecular formula C29H36F3N5O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is 2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 122423614
• Molecular Formula: C29H36F3N5O4
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.27
• IUPAC Name: 2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone
• SMILES: O=C(CC1CCCC1)N1CCN(c2ccnc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1
• InChI: InChI=1S/C29H36F3N5O4/c30-29(31,32)25-18-22(7-10-26(25)37(39)40)34-21-5-8-24(9-6-21)41-27-19-23(11-12-33-27)35-13-15-36(16-14-35)28(38)17-20-3-1-2-4-20/h7,10-12,18-21,24,34H,1-6,8-9,13-17H2
• InChIKey: SLACVUBUEMAINF-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	6.04
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-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone (CID 122423614) is 2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone is O=C(CC1CCCC1)N1CCN(c2ccnc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1.

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

The InChIKey is SLACVUBUEMAINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O4/c30-29(31,32)25-18-22(7-10-26(25)37(39)40)34-21-5-8-24(9-6-21)41-27-19-23(11-12-33-27)35-13-15-36(16-14-35)28(38)17-20-3-1-2-4-20/h7,10-12,18-21,24,34H,1-6,8-9,13-17H2.

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

2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 575.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122423614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).