sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide

C108H101BrCl4FN12NaO10 — CID 157128441

IUPACsodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide
SMILESCO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1.Clc1ccc(C2CCNCC2)cc1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C27H24ClN3O2.2C26H22ClN3O2.C16H11BrN2O2.C11H14ClN.CH3F.CH4O.Na.H2O/c1-33-27(32)21-9-12-23-24(17-21)30-26(25(29-23)20-5-3-2-4-6-20)31-15-13-19(14-16-31)18-7-10-22(28)11-8-18;2*27-21-9-6-17(7-10-21)18-12-14-30(15-13-18)25-24(19-4-2-1-3-5-19)28-22-11-8-20(26(31)32)16-23(22)29-25;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;2*1-2;;/h2-12,17,19H,13-16H2,1H3;2*1-11,16,18H,12-15H2,(H,31,32);2-9H,1H3;1-4,10,13H,5-8H2;1H3;2H,1H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;1D;;;
InChIKeyAITUVFFNGKUCEA-MQTHTPQTSA-M
MW1991.78 g/mol
LogP21.86
Rot. Bonds15

About sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide

sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide (PubChem CID 157128441) has the molecular formula C108H101BrCl4FN12NaO10 and a molecular weight of 1991.78 g/mol. Its IUPAC name is sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide
PubChem CID157128441
Molecular FormulaC108H101BrCl4FN12NaO10
Molecular Weight1991.78 g/mol
Exact Mass1987.56
IUPAC Namesodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide
SMILESCO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1.Clc1ccc(C2CCNCC2)cc1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C27H24ClN3O2.2C26H22ClN3O2.C16H11BrN2O2.C11H14ClN.CH3F.CH4O.Na.H2O/c1-33-27(32)21-9-12-23-24(17-21)30-26(25(29-23)20-5-3-2-4-6-20)31-15-13-19(14-16-31)18-7-10-22(28)11-8-18;2*27-21-9-6-17(7-10-21)18-12-14-30(15-13-18)25-24(19-4-2-1-3-5-19)28-22-11-8-20(26(31)32)16-23(22)29-25;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;2*1-2;;/h2-12,17,19H,13-16H2,1H3;2*1-11,16,18H,12-15H2,(H,31,32);2-9H,1H3;1-4,10,13H,5-8H2;1H3;2H,1H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;1D;;;
InChIKeyAITUVFFNGKUCEA-MQTHTPQTSA-M
XLogP21.86
TPSA302.30 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001991.78
LogP ≤ 521.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide with MolForge

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Related Compounds

Sodium;1-bromo-3-chlorobenzene;tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(3-chlorophenyl)piperazine;3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 157880011
Methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine
CID 158379652
sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide
CID 158702957
Methane;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate;4-[4-(trifluoromethyl)phenyl]piperidine
CID 158828328
butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine
CID 159230933
Methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate;4-[4-(trifluoromethyl)phenyl]piperidine
CID 159809345
Bis(3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid);methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate;4-[4-(trifluoromethyl)phenyl]piperidine
CID 160059326
sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide
CID 160087780
Sodium;1-bromo-4-chlorobenzene;tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chlorophenyl)piperazine;3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;deuterioethane;methane;methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 160862122
1-Bromo-4-(trifluoromethyl)benzene;methyl 3-[4-(4-methylphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-(4-methylphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;pyridin-4-ylboronic acid;4-[4-(trifluoromethyl)phenyl]piperidine;4-[4-(trifluoromethyl)phenyl]pyridine
CID 162209070
3-[4-[3-[3-[6-Methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 134171322
Dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide
CID 157060321

Frequently Asked Questions

What is the IUPAC name of sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide?
The IUPAC name of sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide (CID 157128441) is sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide.
What is the SMILES notation for sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide?
The canonical SMILES for sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide is CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1.Clc1ccc(C2CCNCC2)cc1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide?
The InChIKey is AITUVFFNGKUCEA-MQTHTPQTSA-M. The full InChI is InChI=1S/C27H24ClN3O2.2C26H22ClN3O2.C16H11BrN2O2.C11H14ClN.CH3F.CH4O.Na.H2O/c1-33-27(32)21-9-12-23-24(17-21)30-26(25(29-23)20-5-3-2-4-6-20)31-15-13-19(14-16-31)18-7-10-22(28)11-8-18;2*27-21-9-6-17(7-10-21)18-12-14-30(15-13-18)25-24(19-4-2-1-3-5-19)28-22-11-8-20(26(31)32)16-23(22)29-25;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;2*1-2;;/h2-12,17,19H,13-16H2,1H3;2*1-11,16,18H,12-15H2,(H,31,32);2-9H,1H3;1-4,10,13H,5-8H2;1H3;2H,1H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;1D;;;.
What are the key properties of sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide?
sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide has a molecular weight of 1991.78 g/mol, XLogP of 21.86, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(4-chlorophenyl)piperidine;bis(3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide is sourced from PubChem (CID 157128441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).