lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride

C52H56ClF12LiN10O9 — CID 159859731

IUPAClithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride
SMILESO=C(CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+]
InChIInChI=1S/C26H27F6N5O4.C14H15F3N2O3.C12H14F3N3O2.ClH.Li/c27-25(28,29)17-1-4-20(5-2-17)34-11-13-36(14-12-34)24(39)16-23(38)35-9-7-18(8-10-35)33-19-3-6-22(37(40)41)21(15-19)26(30,31)32;15-14(16,17)10-1-3-11(4-2-10)18-5-7-19(8-6-18)12(20)9-13(21)22;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h1-6,15,18,33H,7-14,16H2;1-4H,5-9H2,(H,21,22);1-2,7-8,16-17H,3-6H2;1H;/q;;;;+1/p-1
InChIKeyCQGLYUVOVKXKLT-UHFFFAOYSA-M
MW1235.45 g/mol
LogP1.03
Rot. Bonds12

About lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride

lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride (PubChem CID 159859731) has the molecular formula C52H56ClF12LiN10O9 and a molecular weight of 1235.45 g/mol. Its IUPAC name is lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride.

Molecular Properties

Compound Namelithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride
PubChem CID159859731
Molecular FormulaC52H56ClF12LiN10O9
Molecular Weight1235.45 g/mol
Exact Mass1234.39
IUPAC Namelithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride
SMILESO=C(CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+]
InChIInChI=1S/C26H27F6N5O4.C14H15F3N2O3.C12H14F3N3O2.ClH.Li/c27-25(28,29)17-1-4-20(5-2-17)34-11-13-36(14-12-34)24(39)16-23(38)35-9-7-18(8-10-35)33-19-3-6-22(37(40)41)21(15-19)26(30,31)32;15-14(16,17)10-1-3-11(4-2-10)18-5-7-19(8-6-18)12(20)9-13(21)22;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h1-6,15,18,33H,7-14,16H2;1-4H,5-9H2,(H,21,22);1-2,7-8,16-17H,3-6H2;1H;/q;;;;+1/p-1
InChIKeyCQGLYUVOVKXKLT-UHFFFAOYSA-M
XLogP1.03
TPSA234.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.45
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride with MolForge

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Related Compounds

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
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 88984035
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
CID 58576655
1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162561759
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone
CID 58576359
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 46946566
1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 70845327
N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone
CID 144632764

Frequently Asked Questions

What is the IUPAC name of lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride?
The IUPAC name of lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride (CID 159859731) is lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride?
The canonical SMILES for lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride is O=C(CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])CC(=O)N1CCN(c2ccc(C(F)(F)F)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-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride?
The InChIKey is CQGLYUVOVKXKLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27F6N5O4.C14H15F3N2O3.C12H14F3N3O2.ClH.Li/c27-25(28,29)17-1-4-20(5-2-17)34-11-13-36(14-12-34)24(39)16-23(38)35-9-7-18(8-10-35)33-19-3-6-22(37(40)41)21(15-19)26(30,31)32;15-14(16,17)10-1-3-11(4-2-10)18-5-7-19(8-6-18)12(20)9-13(21)22;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h1-6,15,18,33H,7-14,16H2;1-4H,5-9H2,(H,21,22);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-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride?
lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride has a molecular weight of 1235.45 g/mol, XLogP of 1.03, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,3-dione;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate;chloride is sourced from PubChem (CID 159859731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).