sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride

C103H115ClF11N16NaO20S — CID 158392778

About sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride

sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride (PubChem CID 158392778) has the molecular formula C103H115ClF11N16NaO20S and a molecular weight of 2196.63 g/mol. Its IUPAC name is sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride
• PubChem CID: 158392778
• Molecular Formula: C103H115ClF11N16NaO20S
• Molecular Weight: 2196.63 g/mol
• Exact Mass: 2194.76
• IUPAC Name: sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride
• SMILES: CCOC(=O)C1CCC(c2ccc(N)c(F)c2)CC1.CCOC(=O)C1CCC(c2ccc(NC(=O)C(=O)NN)c(F)c2)CC1.CCOC(=O)C1CCC(c2ccc(NC(=O)C(=O)OC)c(F)c2)CC1.CCOC(=O)C1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)c(F)c2)CC1.Cl.N#CSc1ccc(F)c(F)c1.NN.O=C(Nc1ccc(C2CCC(C(=O)O)CC2)cc1F)c1nnc(Nc2ccc(F)c(F)c2)o1.[Na+].[OH-]
• InChI: InChI=1S/C24H23F3N4O4.C22H19F3N4O4.C18H22FNO5.C17H22FN3O4.C15H20FNO2.C7H3F2NS.ClH.H4N2.Na.H2O/c1-2-34-23(33)14-5-3-13(4-6-14)15-7-10-20(19(27)11-15)29-21(32)22-30-31-24(35-22)28-16-8-9-17(25)18(26)12-16;23-15-7-6-14(10-16(15)24)26-22-29-28-20(33-22)19(30)27-18-8-5-13(9-17(18)25)11-1-3-12(4-2-11)21(31)32;1-3-25-17(22)12-6-4-11(5-7-12)13-8-9-15(14(19)10-13)20-16(21)18(23)24-2;1-2-25-17(24)11-5-3-10(4-6-11)12-7-8-14(13(18)9-12)20-15(22)16(23)21-19;1-2-19-15(18)11-5-3-10(4-6-11)12-7-8-14(17)13(16)9-12;8-6-2-1-5(11-4-10)3-7(6)9;;1-2;;/h7-14H,2-6H2,1H3,(H,28,31)(H,29,32);5-12H,1-4H2,(H,26,29)(H,27,30)(H,31,32);8-12H,3-7H2,1-2H3,(H,20,21);7-11H,2-6,19H2,1H3,(H,20,22)(H,21,23);7-11H,2-6,17H2,1H3;1-3H;1H;1-2H2;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: ZCSSWKHCNDFANS-UHFFFAOYSA-M
• XLogP: 16.38
• TPSA: 574.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.63
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride?

The IUPAC name of sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride (CID 158392778) is sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride.

What is the SMILES notation for sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride?

The canonical SMILES for sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride is CCOC(=O)C1CCC(c2ccc(N)c(F)c2)CC1.CCOC(=O)C1CCC(c2ccc(NC(=O)C(=O)NN)c(F)c2)CC1.CCOC(=O)C1CCC(c2ccc(NC(=O)C(=O)OC)c(F)c2)CC1.CCOC(=O)C1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)c(F)c2)CC1.Cl.N#CSc1ccc(F)c(F)c1.NN.O=C(Nc1ccc(C2CCC(C(=O)O)CC2)cc1F)c1nnc(Nc2ccc(F)c(F)c2)o1.[Na+].[OH-].

What is the InChIKey of sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride?

The InChIKey is ZCSSWKHCNDFANS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23F3N4O4.C22H19F3N4O4.C18H22FNO5.C17H22FN3O4.C15H20FNO2.C7H3F2NS.ClH.H4N2.Na.H2O/c1-2-34-23(33)14-5-3-13(4-6-14)15-7-10-20(19(27)11-15)29-21(32)22-30-31-24(35-22)28-16-8-9-17(25)18(26)12-16;23-15-7-6-14(10-16(15)24)26-22-29-28-20(33-22)19(30)27-18-8-5-13(9-17(18)25)11-1-3-12(4-2-11)21(31)32;1-3-25-17(22)12-6-4-11(5-7-12)13-8-9-15(14(19)10-13)20-16(21)18(23)24-2;1-2-25-17(24)11-5-3-10(4-6-11)12-7-8-14(13(18)9-12)20-15(22)16(23)21-19;1-2-19-15(18)11-5-3-10(4-6-11)12-7-8-14(17)13(16)9-12;8-6-2-1-5(11-4-10)3-7(6)9;;1-2;;/h7-14H,2-6H2,1H3,(H,28,31)(H,29,32);5-12H,1-4H2,(H,26,29)(H,27,30)(H,31,32);8-12H,3-7H2,1-2H3,(H,20,21);7-11H,2-6,19H2,1H3,(H,20,22)(H,21,23);7-11H,2-6,17H2,1H3;1-3H;1H;1-2H2;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride?

sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride has a molecular weight of 2196.63 g/mol, XLogP of 16.38, 25 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylic acid;(3,4-difluorophenyl) thiocyanate;ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate;ethyl 4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluorophenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;ethyl 4-[3-fluoro-4-[(2-methoxy-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate;hydrazine;hydroxide;hydrochloride is sourced from PubChem (CID 158392778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).