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

C42H40Cl3F12N18Na — CID 159346792

IUPACsodium;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
SMILESCN1CCN(c2nc3ccc(C(F)(F)F)c(F)c3n3nnnc23)CC1.CN1CCN(c2nc3ccc(C(F)(F)F)c(F)c3nc2Cl)CC1.CN1CCNCC1.Fc1c(C(F)(F)F)ccc2nc(Cl)c(Cl)nc12.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C14H13ClF4N4.C14H13F4N7.C9H2Cl2F4N2.C5H12N2.N3.Na/c1-22-4-6-23(7-5-22)13-12(15)21-11-9(20-13)3-2-8(10(11)16)14(17,18)19;1-23-4-6-24(7-5-23)12-13-20-21-22-25(13)11-9(19-12)3-2-8(10(11)15)14(16,17)18;10-7-8(11)17-6-4(16-7)2-1-3(5(6)12)9(13,14)15;1-7-4-2-6-3-5-7;1-3-2;/h2-3H,4-7H2,1H3;2-3H,4-7H2,1H3;1-2H;6H,2-5H2,1H3;;/q;;;;-1;+1
InChIKeyRJRJGIPQAULMSC-UHFFFAOYSA-N
MW1154.23 g/mol
LogP6.26
Rot. Bonds2

About 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

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 (PubChem CID 159346792) has the molecular formula C42H40Cl3F12N18Na and a molecular weight of 1154.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID159346792
Molecular FormulaC42H40Cl3F12N18Na
Molecular Weight1154.23 g/mol
Exact Mass1152.25
IUPAC Namesodium;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
SMILESCN1CCN(c2nc3ccc(C(F)(F)F)c(F)c3n3nnnc23)CC1.CN1CCN(c2nc3ccc(C(F)(F)F)c(F)c3nc2Cl)CC1.CN1CCNCC1.Fc1c(C(F)(F)F)ccc2nc(Cl)c(Cl)nc12.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C14H13ClF4N4.C14H13F4N7.C9H2Cl2F4N2.C5H12N2.N3.Na/c1-22-4-6-23(7-5-22)13-12(15)21-11-9(20-13)3-2-8(10(11)16)14(17,18)19;1-23-4-6-24(7-5-23)12-13-20-21-22-25(13)11-9(19-12)3-2-8(10(11)15)14(16,17)18;10-7-8(11)17-6-4(16-7)2-1-3(5(6)12)9(13,14)15;1-7-4-2-6-3-5-7;1-3-2;/h2-3H,4-7H2,1H3;2-3H,4-7H2,1H3;1-2H;6H,2-5H2,1H3;;/q;;;;-1;+1
InChIKeyRJRJGIPQAULMSC-UHFFFAOYSA-N
XLogP6.26
TPSA194.46 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.23
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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;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 with MolForge

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Related Compounds

7-Fluoro-4-piperazin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline
CID 59320515
9-Fluoro-4-piperazin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline
CID 59320530
8-Fluoro-4-piperazin-1-yl-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline
CID 59320583
7-Fluoro-4-piperazin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;hydrochloride
CID 66686338
6-Fluoro-4-piperazin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;hydrochloride
CID 66686809
8-Fluoro-4-piperazin-1-yl-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;hydrochloride
CID 66686837
6,7-Difluoro-4-piperazin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline
CID 143957271
Ethane;4-piperazin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline
CID 144318404
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2nc3ccc(C(F)(F)F)c(F)c3n3nnnc23)CC1.CN1CCN(c2nc3ccc(C(F)(F)F)c(F)c3nc2Cl)CC1.CN1CCNCC1.Fc1c(C(F)(F)F)ccc2nc(Cl)c(Cl)nc12.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of 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?
The InChIKey is RJRJGIPQAULMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF4N4.C14H13F4N7.C9H2Cl2F4N2.C5H12N2.N3.Na/c1-22-4-6-23(7-5-22)13-12(15)21-11-9(20-13)3-2-8(10(11)16)14(17,18)19;1-23-4-6-24(7-5-23)12-13-20-21-22-25(13)11-9(19-12)3-2-8(10(11)15)14(16,17)18;10-7-8(11)17-6-4(16-7)2-1-3(5(6)12)9(13,14)15;1-7-4-2-6-3-5-7;1-3-2;/h2-3H,4-7H2,1H3;2-3H,4-7H2,1H3;1-2H;6H,2-5H2,1H3;;/q;;;;-1;+1.
What are the key properties of 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?
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 has a molecular weight of 1154.23 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159346792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).