lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide

C94H110F5LiN17O14+ — CID 161107153

IUPAClithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide
SMILESCO.COC(=O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.Fc1ccc(CN2CCNCC2)cc1.O=C(O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.O=C(O)c1cccc(C(=O)O)n1.O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)n1)N1CCN(Cc2ccc(F)cc2)CC1.[2H]CF.[Li+].[OH-].c1cc[n+](N2CCNCC2)cc1
InChIInChI=1S/C28H30FN5O2.C19H20FN3O3.C18H18FN3O3.C11H15FN2.C9H14N3.C7H5NO4.CH3F.CH4O.Li.H2O/c29-23-11-9-22(10-12-23)21-31-13-15-33(16-14-31)27(35)25-7-4-8-26(30-25)28(36)34-19-17-32(18-20-34)24-5-2-1-3-6-24;1-26-19(25)17-4-2-3-16(21-17)18(24)23-11-9-22(10-12-23)13-14-5-7-15(20)8-6-14;19-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)17(23)15-2-1-3-16(20-15)18(24)25;12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;1-2-6-11(7-3-1)12-8-4-10-5-9-12;9-6(10)4-2-1-3-5(8-4)7(11)12;2*1-2;;/h1-12H,13-21H2;2-8H,9-13H2,1H3;1-7H,8-12H2,(H,24,25);1-4,13H,5-9H2;1-3,6-7,10H,4-5,8-9H2;1-3H,(H,9,10)(H,11,12);1H3;2H,1H3;;1H2/q;;;;+1;;;;+1;/p-1/i;;;;;;1D;;;
InChIKeyYDXJQKHTRPSRBA-WPEJIVRLSA-M
MW1804.96 g/mol
LogP5.23
Rot. Bonds18

About lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide

lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide (PubChem CID 161107153) has the molecular formula C94H110F5LiN17O14+ and a molecular weight of 1804.96 g/mol. Its IUPAC name is lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide.

Molecular Properties

Compound Namelithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide
PubChem CID161107153
Molecular FormulaC94H110F5LiN17O14+
Molecular Weight1804.96 g/mol
Exact Mass1803.86
IUPAC Namelithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide
SMILESCO.COC(=O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.Fc1ccc(CN2CCNCC2)cc1.O=C(O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.O=C(O)c1cccc(C(=O)O)n1.O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)n1)N1CCN(Cc2ccc(F)cc2)CC1.[2H]CF.[Li+].[OH-].c1cc[n+](N2CCNCC2)cc1
InChIInChI=1S/C28H30FN5O2.C19H20FN3O3.C18H18FN3O3.C11H15FN2.C9H14N3.C7H5NO4.CH3F.CH4O.Li.H2O/c29-23-11-9-22(10-12-23)21-31-13-15-33(16-14-31)27(35)25-7-4-8-26(30-25)28(36)34-19-17-32(18-20-34)24-5-2-1-3-6-24;1-26-19(25)17-4-2-3-16(21-17)18(24)23-11-9-22(10-12-23)13-14-5-7-15(20)8-6-14;19-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)17(23)15-2-1-3-16(20-15)18(24)25;12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;1-2-6-11(7-3-1)12-8-4-10-5-9-12;9-6(10)4-2-1-3-5(8-4)7(11)12;2*1-2;;/h1-12H,13-21H2;2-8H,9-13H2,1H3;1-7H,8-12H2,(H,24,25);1-4,13H,5-9H2;1-3,6-7,10H,4-5,8-9H2;1-3H,(H,9,10)(H,11,12);1H3;2H,1H3;;1H2/q;;;;+1;;;;+1;/p-1/i;;;;;;1D;;;
InChIKeyYDXJQKHTRPSRBA-WPEJIVRLSA-M
XLogP5.23
TPSA368.61 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms131
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001804.96
LogP ≤ 55.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide?
The IUPAC name of lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide (CID 161107153) is lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide.
What is the SMILES notation for lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide?
The canonical SMILES for lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide is CO.COC(=O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.Fc1ccc(CN2CCNCC2)cc1.O=C(O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.O=C(O)c1cccc(C(=O)O)n1.O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)n1)N1CCN(Cc2ccc(F)cc2)CC1.[2H]CF.[Li+].[OH-].c1cc[n+](N2CCNCC2)cc1.
What is the InChIKey of lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide?
The InChIKey is YDXJQKHTRPSRBA-WPEJIVRLSA-M. The full InChI is InChI=1S/C28H30FN5O2.C19H20FN3O3.C18H18FN3O3.C11H15FN2.C9H14N3.C7H5NO4.CH3F.CH4O.Li.H2O/c29-23-11-9-22(10-12-23)21-31-13-15-33(16-14-31)27(35)25-7-4-8-26(30-25)28(36)34-19-17-32(18-20-34)24-5-2-1-3-6-24;1-26-19(25)17-4-2-3-16(21-17)18(24)23-11-9-22(10-12-23)13-14-5-7-15(20)8-6-14;19-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)17(23)15-2-1-3-16(20-15)18(24)25;12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;1-2-6-11(7-3-1)12-8-4-10-5-9-12;9-6(10)4-2-1-3-5(8-4)7(11)12;2*1-2;;/h1-12H,13-21H2;2-8H,9-13H2,1H3;1-7H,8-12H2,(H,24,25);1-4,13H,5-9H2;1-3,6-7,10H,4-5,8-9H2;1-3H,(H,9,10)(H,11,12);1H3;2H,1H3;;1H2/q;;;;+1;;;;+1;/p-1/i;;;;;;1D;;;.
What are the key properties of lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide?
lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide has a molecular weight of 1804.96 g/mol, XLogP of 5.23, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;pyridine-2,6-dicarboxylic acid;1-pyridin-1-ium-1-ylpiperazine;hydroxide is sourced from PubChem (CID 161107153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).