2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C53H64F6N8O8 — CID 157918147

About 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 157918147) has the molecular formula C53H64F6N8O8 and a molecular weight of 1055.10 g/mol. Its IUPAC name is 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

• Compound Name: 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• PubChem CID: 157918147
• Molecular Formula: C53H64F6N8O8
• Molecular Weight: 1055.10 g/mol
• Exact Mass: 1054.48
• IUPAC Name: 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• SMILES: CC1=CC=C(C=C1)N2CCN(CC2)C(=O)COC3CCC(CC3)NC4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F.CC1=CC=C(C=C1)N2CCN(CC2)C(=O)COC3CCC(CC3)N(C)C4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C27H33F3N4O4.C26H31F3N4O4/c1-19-3-5-21(6-4-19)32-13-15-33(16-14-32)26(35)18-38-23-10-7-20(8-11-23)31(2)22-9-12-25(34(36)37)24(17-22)27(28,29)30;1-18-2-7-21(8-3-18)31-12-14-32(15-13-31)25(34)17-37-22-9-4-19(5-10-22)30-20-6-11-24(33(35)36)23(16-20)26(27,28)29/h3-6,9,12,17,20,23H,7-8,10-11,13-16,18H2,1-2H3;2-3,6-8,11,16,19,22,30H,4-5,9-10,12-15,17H2,1H3
• InChIKey: DUDIZEISCIMSGG-UHFFFAOYSA-N
• XLogP: —
• TPSA: 172.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: 1540

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The IUPAC name of 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 157918147) is 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

What is the SMILES notation for 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The canonical SMILES for 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CC1=CC=C(C=C1)N2CCN(CC2)C(=O)COC3CCC(CC3)NC4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F.CC1=CC=C(C=C1)N2CCN(CC2)C(=O)COC3CCC(CC3)N(C)C4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F.

What is the InChIKey of 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The InChIKey is DUDIZEISCIMSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4.C26H31F3N4O4/c1-19-3-5-21(6-4-19)32-13-15-33(16-14-32)26(35)18-38-23-10-7-20(8-11-23)31(2)22-9-12-25(34(36)37)24(17-22)27(28,29)30;1-18-2-7-21(8-3-18)31-12-14-32(15-13-31)25(34)17-37-22-9-4-19(5-10-22)30-20-6-11-24(33(35)36)23(16-20)26(27,28)29/h3-6,9,12,17,20,23H,7-8,10-11,13-16,18H2,1-2H3;2-3,6-8,11,16,19,22,30H,4-5,9-10,12-15,17H2,1H3.

What are the key properties of 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 1055.10 g/mol, XLogP of not available, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 157918147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).