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

C66H72ClF12LiN10O9 — CID 159309675

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

lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride (PubChem CID 159309675) has the molecular formula C66H72ClF12LiN10O9 and a molecular weight of 1419.73 g/mol. Its IUPAC name is lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride.

Molecular Properties

• Compound Name: lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride
• PubChem CID: 159309675
• Molecular Formula: C66H72ClF12LiN10O9
• Molecular Weight: 1419.73 g/mol
• Exact Mass: 1418.51
• IUPAC Name: lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride
• SMILES: O=C(CCN1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])CCN1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+]
• InChI: InChI=1S/C33H35F6N5O4.C21H23F3N2O3.C12H14F3N3O2.ClH.Li/c34-32(35,36)24-3-1-23(2-4-24)22-48-28-8-6-27(7-9-28)42-19-17-41(18-20-42)14-13-31(45)43-15-11-25(12-16-43)40-26-5-10-30(44(46)47)29(21-26)33(37,38)39;22-21(23,24)17-3-1-16(2-4-17)15-29-19-7-5-18(6-8-19)26-13-11-25(12-14-26)10-9-20(27)28;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h1-10,21,25,40H,11-20,22H2;1-8H,9-15H2,(H,27,28);1-2,7-8,16-17H,3-6H2;1H;/q;;;;+1/p-1
• InChIKey: HNMCWMXXNAEWHG-UHFFFAOYSA-M
• XLogP: 5.13
• TPSA: 218.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.73
LogP ≤ 5	5.13
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;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride?

The IUPAC name of lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride (CID 159309675) is lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride.

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

The canonical SMILES for lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride is O=C(CCN1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])CCN1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+].

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

The InChIKey is HNMCWMXXNAEWHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H35F6N5O4.C21H23F3N2O3.C12H14F3N3O2.ClH.Li/c34-32(35,36)24-3-1-23(2-4-24)22-48-28-8-6-27(7-9-28)42-19-17-41(18-20-42)14-13-31(45)43-15-11-25(12-16-43)40-26-5-10-30(44(46)47)29(21-26)33(37,38)39;22-21(23,24)17-3-1-16(2-4-17)15-29-19-7-5-18(6-8-19)26-13-11-25(12-14-26)10-9-20(27)28;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h1-10,21,25,40H,11-20,22H2;1-8H,9-15H2,(H,27,28);1-2,7-8,16-17H,3-6H2;1H;/q;;;;+1/p-1.

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

lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride has a molecular weight of 1419.73 g/mol, XLogP of 5.13, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride is sourced from PubChem (CID 159309675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).