sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane

C95H115F7N15NaO17S — CID 158991961

About sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane

sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane (PubChem CID 158991961) has the molecular formula C95H115F7N15NaO17S and a molecular weight of 1928.10 g/mol. Its IUPAC name is sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane.

Molecular Properties

• Compound Name: sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane
• PubChem CID: 158991961
• Molecular Formula: C95H115F7N15NaO17S
• Molecular Weight: 1928.10 g/mol
• Exact Mass: 1926.82
• IUPAC Name: sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane
• SMILES: C.C.C.C.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.CC(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.CCO.CCO.COC(OC)OC.Nc1ccc(F)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.[2H]CF.[NH-]O.[Na+]
• InChI: InChI=1S/C15H11FN2O.C14H11FN2O3.C14H9FN2O2.C14H13FN2O.C11H16N4OS.C8H6FNO3.C6H6FN.C4H10O3.2C2H6O.CH3F.4CH4.H2NO.Na/c1-10(19)11-2-7-15-14(8-11)17-9-18(15)13-5-3-12(16)4-6-13;1-9(18)10-2-7-13(14(8-10)17(19)20)16-12-5-3-11(15)4-6-12;15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17;1-9(18)10-2-7-14(13(16)8-10)17-12-5-3-11(15)4-6-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-5(11)6-2-3-7(9)8(4-6)10(12)13;7-5-1-3-6(8)4-2-5;1-5-4(6-2)7-3;2*1-2-3;1-2;;;;;1-2;/h2-9H,1H3;2-8,16H,1H3;1-8H,(H,18,19);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;2-4H,1H3;1-4H,8H2;4H,1-3H3;2*3H,2H2,1H3;1H3;4*1H4;1-2H;/q;;;;;;;;;;;;;;;-1;+1/i;;;;;;;;;;1D
• InChIKey: JQGRAZGFPDSMQP-OKVMFGJDSA-N
• XLogP: 17.25
• TPSA: 464.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1928.10
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane?

The IUPAC name of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane (CID 158991961) is sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane.

What is the SMILES notation for sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane?

The canonical SMILES for sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane is C.C.C.C.CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.CC(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.CCO.CCO.COC(OC)OC.Nc1ccc(F)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.[2H]CF.[NH-]O.[Na+].

What is the InChIKey of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane?

The InChIKey is JQGRAZGFPDSMQP-OKVMFGJDSA-N. The full InChI is InChI=1S/C15H11FN2O.C14H11FN2O3.C14H9FN2O2.C14H13FN2O.C11H16N4OS.C8H6FNO3.C6H6FN.C4H10O3.2C2H6O.CH3F.4CH4.H2NO.Na/c1-10(19)11-2-7-15-14(8-11)17-9-18(15)13-5-3-12(16)4-6-13;1-9(18)10-2-7-13(14(8-10)17(19)20)16-12-5-3-11(15)4-6-12;15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17;1-9(18)10-2-7-14(13(16)8-10)17-12-5-3-11(15)4-6-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-5(11)6-2-3-7(9)8(4-6)10(12)13;7-5-1-3-6(8)4-2-5;1-5-4(6-2)7-3;2*1-2-3;1-2;;;;;1-2;/h2-9H,1H3;2-8,16H,1H3;1-8H,(H,18,19);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;2-4H,1H3;1-4H,8H2;4H,1-3H3;2*3H,2H2,1H3;1H3;4*1H4;1-2H;/q;;;;;;;;;;;;;;;-1;+1/i;;;;;;;;;;1D;;;;;;.

What are the key properties of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane?

sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane has a molecular weight of 1928.10 g/mol, XLogP of 17.25, 18 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane is sourced from PubChem (CID 158991961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).