Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane

C₉₂H₁₀₃F₅N₁₅NaO₁₂S₂ — CID 158141170

About Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane

Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane (PubChem CID 158141170) has the molecular formula C₉₂H₁₀₃F₅N₁₅NaO₁₂S₂ and a molecular weight of 1794.05 g/mol. Its IUPAC name is sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane.

Molecular Properties

• Compound Name: Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane
• PubChem CID: 158141170
• Molecular Formula: C₉₂H₁₀₃F₅N₁₅NaO₁₂S₂
• Molecular Weight: 1794.05 g/mol
• Exact Mass: 1792.72
• IUPAC Name: sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane
• SMILES: CC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.CC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)cc1.CCO.COC(C)(OC)OC.Cc1nc2cc(C(=O)N3CC(C4CCN(C(=O)c5cncs5)CC4)C3)ccc2n1-c1ccc(F)cc1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1.O=C(c1nccs1)N1CCC(C2CNC2)CC1.[2H]CF.[NH-]O.[Na+]
• InChI: InChI=1S/C27H26FN5O2S.C16H13FN2O.C15H11FN2O2.C14H13FN2O.C12H17N3OS.C5H12O3.C2H6O.CH3F.H2NO.Na/c1-17-30-23-12-19(2-7-24(23)33(17)22-5-3-21(28)4-6-22)26(34)32-14-20(15-32)18-8-10-31(11-9-18)27(35)25-13-29-16-36-25;1-10(20)12-3-8-16-15(9-12)18-11(2)19(16)14-6-4-13(17)5-7-14;1-9-17-13-8-10(15(19)20)2-7-14(13)18(9)12-5-3-11(16)4-6-12;1-9(18)10-2-7-14(13(16)8-10)17-12-5-3-11(15)4-6-12;16-12(11-14-3-6-17-11)15-4-1-9(2-5-15)10-7-13-8-10;1-5(6-2,7-3)8-4;1-2-3;2*1-2;/h2-7,12-13,16,18,20H,8-11,14-15H2,1H3;3-9H,1-2H3;2-8H,1H3,(H,19,20);2-8,17H,16H2,1H3;3,6,9-10,13H,1-2,4-5,7-8H2;1-4H3;3H,2H2,1H3;1H3;1-2H;/q;;;;;;;;-1;+1/i;;;;;;;1D
• InChIKey: FTYMXTPFONCKIN-SPKVUICESA-N
• XLogP: 14.58
• TPSA: 353.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.05
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane?

The IUPAC name of Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane (CID 158141170) is sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane.

What is the SMILES notation for Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane?

The canonical SMILES for Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane is CC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.CC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)cc1.CCO.COC(C)(OC)OC.Cc1nc2cc(C(=O)N3CC(C4CCN(C(=O)c5cncs5)CC4)C3)ccc2n1-c1ccc(F)cc1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1.O=C(c1nccs1)N1CCC(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)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane?

The InChIKey is FTYMXTPFONCKIN-SPKVUICESA-N. The full InChI is InChI=1S/C27H26FN5O2S.C16H13FN2O.C15H11FN2O2.C14H13FN2O.C12H17N3OS.C5H12O3.C2H6O.CH3F.H2NO.Na/c1-17-30-23-12-19(2-7-24(23)33(17)22-5-3-21(28)4-6-22)26(34)32-14-20(15-32)18-8-10-31(11-9-18)27(35)25-13-29-16-36-25;1-10(20)12-3-8-16-15(9-12)18-11(2)19(16)14-6-4-13(17)5-7-14;1-9-17-13-8-10(15(19)20)2-7-14(13)18(9)12-5-3-11(16)4-6-12;1-9(18)10-2-7-14(13(16)8-10)17-12-5-3-11(15)4-6-12;16-12(11-14-3-6-17-11)15-4-1-9(2-5-15)10-7-13-8-10;1-5(6-2,7-3)8-4;1-2-3;2*1-2;/h2-7,12-13,16,18,20H,8-11,14-15H2,1H3;3-9H,1-2H3;2-8H,1H3,(H,19,20);2-8,17H,16H2,1H3;3,6,9-10,13H,1-2,4-5,7-8H2;1-4H3;3H,2H2,1H3;1H3;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)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane?

Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane has a molecular weight of 1794.05 g/mol, XLogP of 14.58, 16 rotatable bonds, 6 hydrogen bond donors, and 24 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)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone;hydroxyazanide;1,1,1-trimethoxyethane is sourced from PubChem (CID 158141170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158141170 — identifiers, structure, computed properties (public domain)

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