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

C58H78ClF6LiN10O7 — CID 160640539

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

lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride (PubChem CID 160640539) has the molecular formula C58H78ClF6LiN10O7 and a molecular weight of 1183.71 g/mol. Its IUPAC name is lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride.

Molecular Properties

• Compound Name: lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
• PubChem CID: 160640539
• Molecular Formula: C58H78ClF6LiN10O7
• Molecular Weight: 1183.71 g/mol
• Exact Mass: 1182.58
• IUPAC Name: lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
• SMILES: CC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.CC(C)(C)c1ccc(N2CCN(CCC(=O)[O-])CC2)cc1.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+]
• InChI: InChI=1S/C29H38F3N5O3.C17H26N2O2.C12H14F3N3O2.ClH.Li/c1-28(2,3)21-4-7-24(8-5-21)35-18-16-34(17-19-35)13-12-27(38)36-14-10-22(11-15-36)33-23-6-9-26(37(39)40)25(20-23)29(30,31)32;1-17(2,3)14-4-6-15(7-5-14)19-12-10-18(11-13-19)9-8-16(20)21;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h4-9,20,22,33H,10-19H2,1-3H3;4-7H,8-13H2,1-3H3,(H,20,21);1-2,7-8,16-17H,3-6H2;1H;/q;;;;+1/p-1
• InChIKey: RCQOSJWYPFUJFT-UHFFFAOYSA-M
• XLogP: 2.53
• TPSA: 200.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.71
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
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 lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride?

The IUPAC name of lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride (CID 160640539) is lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)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-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride?

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

The InChIKey is RCQOSJWYPFUJFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H38F3N5O3.C17H26N2O2.C12H14F3N3O2.ClH.Li/c1-28(2,3)21-4-7-24(8-5-21)35-18-16-34(17-19-35)13-12-27(38)36-14-10-22(11-15-36)33-23-6-9-26(37(39)40)25(20-23)29(30,31)32;1-17(2,3)14-4-6-15(7-5-14)19-12-10-18(11-13-19)9-8-16(20)21;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h4-9,20,22,33H,10-19H2,1-3H3;4-7H,8-13H2,1-3H3,(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-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride?

lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride has a molecular weight of 1183.71 g/mol, XLogP of 2.53, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride is sourced from PubChem (CID 160640539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).