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

C64H74ClF6LiN10O9 — CID 157198196

IUPAClithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride
SMILESO=C(CCN1CCN(c2ccc(OCc3ccccc3)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])CCN1CCN(c2ccc(OCc3ccccc3)cc2)CC1.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+]
InChIInChI=1S/C32H36F3N5O4.C20H24N2O3.C12H14F3N3O2.ClH.Li/c33-32(34,35)29-22-26(6-11-30(29)40(42)43)36-25-12-16-39(17-13-25)31(41)14-15-37-18-20-38(21-19-37)27-7-9-28(10-8-27)44-23-24-4-2-1-3-5-24;23-20(24)10-11-21-12-14-22(15-13-21)18-6-8-19(9-7-18)25-16-17-4-2-1-3-5-17;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h1-11,22,25,36H,12-21,23H2;1-9H,10-16H2,(H,23,24);1-2,7-8,16-17H,3-6H2;1H;/q;;;;+1/p-1
InChIKeyIUAOVWXQBYYZNZ-UHFFFAOYSA-M
MW1283.74 g/mol
LogP3.09
Rot. Bonds20

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

lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride (PubChem CID 157198196) has the molecular formula C64H74ClF6LiN10O9 and a molecular weight of 1283.74 g/mol. Its IUPAC name is lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride.

Molecular Properties

Compound Namelithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride
PubChem CID157198196
Molecular FormulaC64H74ClF6LiN10O9
Molecular Weight1283.74 g/mol
Exact Mass1282.54
IUPAC Namelithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride
SMILESO=C(CCN1CCN(c2ccc(OCc3ccccc3)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])CCN1CCN(c2ccc(OCc3ccccc3)cc2)CC1.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)cc1C(F)(F)F.[Cl-].[Li+]
InChIInChI=1S/C32H36F3N5O4.C20H24N2O3.C12H14F3N3O2.ClH.Li/c33-32(34,35)29-22-26(6-11-30(29)40(42)43)36-25-12-16-39(17-13-25)31(41)14-15-37-18-20-38(21-19-37)27-7-9-28(10-8-27)44-23-24-4-2-1-3-5-24;23-20(24)10-11-21-12-14-22(15-13-21)18-6-8-19(9-7-18)25-16-17-4-2-1-3-5-17;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h1-11,22,25,36H,12-21,23H2;1-9H,10-16H2,(H,23,24);1-2,7-8,16-17H,3-6H2;1H;/q;;;;+1/p-1
InChIKeyIUAOVWXQBYYZNZ-UHFFFAOYSA-M
XLogP3.09
TPSA218.81 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.74
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

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

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Related Compounds

2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 44193826
2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-{4-[4-(4-trifluoromethyl-benzyloxy)-phenyl]-piperazin-1-yl}-ethanone
CID 44193930
3-[4-(4-Benzyloxy-phenyl)-piperazin-1-yl]-1-[4-(4-nitro-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-propan-1-one
CID 46946566
3-[4-(4-Isobutoxy-phenyl)-piperazin-1-yl]-1-[4-(4-nitro-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-propan-1-one
CID 46946767
3-[4-(4-Benzyloxy-phenyl)-piperazin-1-yl]-1-[4-(4-nitro-3-trifluoromethyl-phenoxy)-piperidin-1-yl]-propan-1-one
CID 58576027
3-[4-(4-Methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58576398
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide
CID 58576424
3-[4-(4-Ethoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58576497
1-[4-(4-Nitro-3-trifluoromethyl-phenylamino)-piperidin-1-yl]-3-{4-[4-(4-trifluoromethyl-benzyloxy)-phenyl]-piperazin-1-yl}-propan-1-one
CID 58577063
1-[4-[4-(Dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one
CID 88872857
1-[4-[4-Nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
CID 90967179
(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 130211428

Frequently Asked Questions

What is the IUPAC name of lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride?
The IUPAC name of lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride (CID 157198196) is lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride?
The canonical SMILES for lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride is O=C(CCN1CCN(c2ccc(OCc3ccccc3)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C([O-])CCN1CCN(c2ccc(OCc3ccccc3)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-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride?
The InChIKey is IUAOVWXQBYYZNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36F3N5O4.C20H24N2O3.C12H14F3N3O2.ClH.Li/c33-32(34,35)29-22-26(6-11-30(29)40(42)43)36-25-12-16-39(17-13-25)31(41)14-15-37-18-20-38(21-19-37)27-7-9-28(10-8-27)44-23-24-4-2-1-3-5-24;23-20(24)10-11-21-12-14-22(15-13-21)18-6-8-19(9-7-18)25-16-17-4-2-1-3-5-17;13-12(14,15)10-7-9(1-2-11(10)18(19)20)17-8-3-5-16-6-4-8;;/h1-11,22,25,36H,12-21,23H2;1-9H,10-16H2,(H,23,24);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-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride?
lithium;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride has a molecular weight of 1283.74 g/mol, XLogP of 3.09, 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-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propanoate;chloride is sourced from PubChem (CID 157198196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).