1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride

C58H65ClF6N8O9 — CID 158936668

About 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride

1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride (PubChem CID 158936668) has the molecular formula C58H65ClF6N8O9 and a molecular weight of 1167.65 g/mol. Its IUPAC name is 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride
• PubChem CID: 158936668
• Molecular Formula: C58H65ClF6N8O9
• Molecular Weight: 1167.65 g/mol
• Exact Mass: 1166.45
• IUPAC Name: 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride
• SMILES: Cl.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.c1ccc2cc(N3CCNCC3)ccc2c1
• InChI: InChI=1S/C29H31F3N4O4.C15H17F3N2O5.C14H16N2.ClH/c30-29(31,32)26-18-23(8-12-27(26)36(38)39)33-22-6-10-25(11-7-22)40-19-28(37)35-15-13-34(14-16-35)24-9-5-20-3-1-2-4-21(20)17-24;16-15(17,18)12-7-10(3-6-13(12)20(23)24)19-9-1-4-11(5-2-9)25-8-14(21)22;1-2-4-13-11-14(6-5-12(13)3-1)16-9-7-15-8-10-16;/h1-5,8-9,12,17-18,22,25,33H,6-7,10-11,13-16,19H2;3,6-7,9,11,19H,1-2,4-5,8H2,(H,21,22);1-6,11,15H,7-10H2;1H
• InChIKey: RDWVKMPSDSEUOW-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 204.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.65
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride?

The IUPAC name of 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride (CID 158936668) is 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride.

What is the SMILES notation for 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride?

The canonical SMILES for 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride is Cl.O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3ccccc3c2)CC1.O=C(O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.c1ccc2cc(N3CCNCC3)ccc2c1.

What is the InChIKey of 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride?

The InChIKey is RDWVKMPSDSEUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4.C15H17F3N2O5.C14H16N2.ClH/c30-29(31,32)26-18-23(8-12-27(26)36(38)39)33-22-6-10-25(11-7-22)40-19-28(37)35-15-13-34(14-16-35)24-9-5-20-3-1-2-4-21(20)17-24;16-15(17,18)12-7-10(3-6-13(12)20(23)24)19-9-1-4-11(5-2-9)25-8-14(21)22;1-2-4-13-11-14(6-5-12(13)3-1)16-9-7-15-8-10-16;/h1-5,8-9,12,17-18,22,25,33H,6-7,10-11,13-16,19H2;3,6-7,9,11,19H,1-2,4-5,8H2,(H,21,22);1-6,11,15H,7-10H2;1H.

What are the key properties of 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride?

1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride has a molecular weight of 1167.65 g/mol, XLogP of 11.96, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-2-ylpiperazine;1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetic acid;hydrochloride is sourced from PubChem (CID 158936668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).