1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone

C56H68F9N7O7 — CID 123892402

About 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone

1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (PubChem CID 123892402) has the molecular formula C56H68F9N7O7 and a molecular weight of 1122.18 g/mol. Its IUPAC name is 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
• PubChem CID: 123892402
• Molecular Formula: C56H68F9N7O7
• Molecular Weight: 1122.18 g/mol
• Exact Mass: 1121.50
• IUPAC Name: 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
• SMILES: Cc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C28H33F6N3O3.C28H35F3N4O4/c1-18-2-3-22(16-25(18)27(29,30)31)36-20-4-8-23(9-5-20)39-17-26(38)37-14-12-21(13-15-37)35-19-6-10-24(11-7-19)40-28(32,33)34;1-18-3-4-23(16-25(18)28(29,30)31)32-20-5-8-24(9-6-20)39-17-27(36)34-13-11-21(12-14-34)33-22-7-10-26(35(37)38)19(2)15-22/h2-3,6-7,10-11,16,20-21,23,35-36H,4-5,8-9,12-15,17H2,1H3;3-4,7,10,15-16,20-21,24,32-33H,5-6,8-9,11-14,17H2,1-2H3
• InChIKey: WQBJCWFKUVNXRQ-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 159.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.18
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (CID 123892402) is 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is Cc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?

The InChIKey is WQBJCWFKUVNXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6N3O3.C28H35F3N4O4/c1-18-2-3-22(16-25(18)27(29,30)31)36-20-4-8-23(9-5-20)39-17-26(38)37-14-12-21(13-15-37)35-19-6-10-24(11-7-19)40-28(32,33)34;1-18-3-4-23(16-25(18)28(29,30)31)32-20-5-8-24(9-6-20)39-17-27(36)34-13-11-21(12-14-34)33-22-7-10-26(35(37)38)19(2)15-22/h2-3,6-7,10-11,16,20-21,23,35-36H,4-5,8-9,12-15,17H2,1H3;3-4,7,10,15-16,20-21,24,32-33H,5-6,8-9,11-14,17H2,1-2H3.

What are the key properties of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?

1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone has a molecular weight of 1122.18 g/mol, XLogP of 12.83, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 123892402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).