lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride

C58H78ClF6LiN10O9 — CID 157479966

About lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride

lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride (PubChem CID 157479966) has the molecular formula C58H78ClF6LiN10O9 and a molecular weight of 1215.70 g/mol. Its IUPAC name is lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride.

Molecular Properties

• Compound Name: lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
• PubChem CID: 157479966
• Molecular Formula: C58H78ClF6LiN10O9
• Molecular Weight: 1215.70 g/mol
• Exact Mass: 1214.57
• IUPAC Name: lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
• SMILES: CC(C)COc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.CC(C)COc1ccc(N2CCN(CCC(=O)[O-])CC2)cc1.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+]
• InChI: InChI=1S/C29H38F3N5O4.C17H26N2O3.C12H14F3N3O2.ClH.Li/c1-21(2)20-41-25-6-4-24(5-7-25)35-17-15-34(16-18-35)12-11-28(38)36-13-9-22(10-14-36)33-23-3-8-27(37(39)40)26(19-23)29(30,31)32;1-14(2)13-22-16-5-3-15(4-6-16)19-11-9-18(10-12-19)8-7-17(20)21;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h3-8,19,21-22,33H,9-18,20H2,1-2H3;3-6,14H,7-13H2,1-2H3,(H,20,21);1-2,7-8,16-17H,3-6H2;1H;/q;;;;+1/p-1
• InChIKey: IBRQRVLBXQYKNJ-UHFFFAOYSA-M
• XLogP: 2.01
• TPSA: 218.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.70
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride?

The IUPAC name of lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride (CID 157479966) is lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride.

What is the SMILES notation for lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride?

The canonical SMILES for lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride is CC(C)COc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.CC(C)COc1ccc(N2CCN(CCC(=O)[O-])CC2)cc1.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+].

What is the InChIKey of lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride?

The InChIKey is IBRQRVLBXQYKNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H38F3N5O4.C17H26N2O3.C12H14F3N3O2.ClH.Li/c1-21(2)20-41-25-6-4-24(5-7-25)35-17-15-34(16-18-35)12-11-28(38)36-13-9-22(10-14-36)33-23-3-8-27(37(39)40)26(19-23)29(30,31)32;1-14(2)13-22-16-5-3-15(4-6-16)19-11-9-18(10-12-19)8-7-17(20)21;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h3-8,19,21-22,33H,9-18,20H2,1-2H3;3-6,14H,7-13H2,1-2H3,(H,20,21);1-2,7-8,16-17H,3-6H2;1H;/q;;;;+1/p-1.

What are the key properties of lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride?

lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride has a molecular weight of 1215.70 g/mol, XLogP of 2.01, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride is sourced from PubChem (CID 157479966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).