sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide

C57H61Cl3F12N25Na — CID 161104552

IUPACsodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide
SMILESCC(F)(F)F.CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3nnnc23)CC1.CN1CCN(c2nc3ccc(C(F)(F)F)cc3n3nnnc23)CC1.CN1CCN(c2nc3ccccc3nc2Cl)CC1.CN1CCNCC1.FC(F)(F)c1ccc2nc(Cl)c(Cl)nc2c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/2C14H14F3N7.C13H15ClN4.C9H3Cl2F3N2.C5H12N2.C2H3F3.N3.Na/c1-22-4-6-23(7-5-22)12-13-19-20-21-24(13)11-3-2-9(14(15,16)17)8-10(11)18-12;1-22-4-6-23(7-5-22)12-13-19-20-21-24(13)11-8-9(14(15,16)17)2-3-10(11)18-12;1-17-6-8-18(9-7-17)13-12(14)15-10-4-2-3-5-11(10)16-13;10-7-8(11)16-6-3-4(9(12,13)14)1-2-5(6)15-7;1-7-4-2-6-3-5-7;1-2(3,4)5;1-3-2;/h2*2-3,8H,4-7H2,1H3;2-5H,6-9H2,1H3;1-3H;6H,2-5H2,1H3;1H3;;/q;;;;;;-1;+1
InChIKeyUKVWZJKBEPHRQT-UHFFFAOYSA-N
MW1453.61 g/mol
LogP7.84
Rot. Bonds3

About sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide

sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide (PubChem CID 161104552) has the molecular formula C57H61Cl3F12N25Na and a molecular weight of 1453.61 g/mol. Its IUPAC name is sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide.

Molecular Properties

Compound Namesodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide
PubChem CID161104552
Molecular FormulaC57H61Cl3F12N25Na
Molecular Weight1453.61 g/mol
Exact Mass1451.43
IUPAC Namesodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide
SMILESCC(F)(F)F.CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3nnnc23)CC1.CN1CCN(c2nc3ccc(C(F)(F)F)cc3n3nnnc23)CC1.CN1CCN(c2nc3ccccc3nc2Cl)CC1.CN1CCNCC1.FC(F)(F)c1ccc2nc(Cl)c(Cl)nc2c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/2C14H14F3N7.C13H15ClN4.C9H3Cl2F3N2.C5H12N2.C2H3F3.N3.Na/c1-22-4-6-23(7-5-22)12-13-19-20-21-24(13)11-3-2-9(14(15,16)17)8-10(11)18-12;1-22-4-6-23(7-5-22)12-13-19-20-21-24(13)11-8-9(14(15,16)17)2-3-10(11)18-12;1-17-6-8-18(9-7-17)13-12(14)15-10-4-2-3-5-11(10)16-13;10-7-8(11)16-6-3-4(9(12,13)14)1-2-5(6)15-7;1-7-4-2-6-3-5-7;1-2(3,4)5;1-3-2;/h2*2-3,8H,4-7H2,1H3;2-5H,6-9H2,1H3;1-3H;6H,2-5H2,1H3;1H3;;/q;;;;;;-1;+1
InChIKeyUKVWZJKBEPHRQT-UHFFFAOYSA-N
XLogP7.84
TPSA256.91 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds3
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.61
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide with MolForge

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Related Compounds

2-(3,7-dimethylquinoxalin-2-yl)-N-(1-propylpiperidin-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 53374464
N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-6-[2-[[5-fluoro-6-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]methyl-methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196950
6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;ethane;N-[5-fluoro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoropropan-2-yl)benzimidazol-5-yl]pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine
CID 145344130
7-(2,8-Dimethylimidazo[1,2-a]pyridin-6-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine
CID 157458752
2-Chloro-6-fluoro-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxaline;2,3-dichloro-6-fluoro-7-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;[6-fluoro-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-2-yl]hydrazine;7-fluoro-4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 159072021
Sodium;3-chloro-5-fluoro-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxaline;2,3-dichloro-5-fluoro-6-(trifluoromethyl)quinoxaline;9-fluoro-4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1-methylpiperazine;azide
CID 159346792
CID 159591921
CID 159591921
Sodium;tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[7-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate;2,3-dichloro-6-(trifluoromethyl)quinoxaline;4-piperazin-1-yl-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-piperazin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide;trihydrochloride
CID 159749318
[3-Chloro-5-fluoro-6-(trifluoromethyl)quinoxalin-2-yl]hydrazine;4-chloro-6-fluoro-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;2,3-dichloro-5-fluoro-6-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;6-fluoro-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 159882307
5-chloro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;deuterio(fluoro)methane;methane;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 161910158
[3-Chloro-7-fluoro-6-(trifluoromethyl)quinoxalin-2-yl]hydrazine;4-chloro-8-fluoro-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;2,3-dichloro-6-fluoro-7-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;8-fluoro-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 162214592
2-(3,7-dimethylquinoxalin-2-yl)-N-(1-ethylpiperidin-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 69931235

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide?
The IUPAC name of sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide (CID 161104552) is sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide.
What is the SMILES notation for sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide?
The canonical SMILES for sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide is CC(F)(F)F.CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3nnnc23)CC1.CN1CCN(c2nc3ccc(C(F)(F)F)cc3n3nnnc23)CC1.CN1CCN(c2nc3ccccc3nc2Cl)CC1.CN1CCNCC1.FC(F)(F)c1ccc2nc(Cl)c(Cl)nc2c1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide?
The InChIKey is UKVWZJKBEPHRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14F3N7.C13H15ClN4.C9H3Cl2F3N2.C5H12N2.C2H3F3.N3.Na/c1-22-4-6-23(7-5-22)12-13-19-20-21-24(13)11-3-2-9(14(15,16)17)8-10(11)18-12;1-22-4-6-23(7-5-22)12-13-19-20-21-24(13)11-8-9(14(15,16)17)2-3-10(11)18-12;1-17-6-8-18(9-7-17)13-12(14)15-10-4-2-3-5-11(10)16-13;10-7-8(11)16-6-3-4(9(12,13)14)1-2-5(6)15-7;1-7-4-2-6-3-5-7;1-2(3,4)5;1-3-2;/h2*2-3,8H,4-7H2,1H3;2-5H,6-9H2,1H3;1-3H;6H,2-5H2,1H3;1H3;;/q;;;;;;-1;+1.
What are the key properties of sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide?
sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide has a molecular weight of 1453.61 g/mol, XLogP of 7.84, 3 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide is sourced from PubChem (CID 161104552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).