dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate

C42H52Br2F3K2N11O12 — CID 172959542

About dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate

dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate (PubChem CID 172959542) has the molecular formula C42H52Br2F3K2N11O12 and a molecular weight of 1198.95 g/mol. Its IUPAC name is dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate.

Molecular Properties

• Compound Name: dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate
• PubChem CID: 172959542
• Molecular Formula: C42H52Br2F3K2N11O12
• Molecular Weight: 1198.95 g/mol
• Exact Mass: 1196.15
• IUPAC Name: dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate
• SMILES: O=CO[O-].[2H]CF.[H-].[H]/N=C(/CCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)OC(C)C.[H]/N=C(/CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)NC(=O)OC(C)C.[K+].[K+]
• InChI: InChI=1S/C20H22BrFN6O5.C20H25BrFN5O4.CH3F.CH2O3.2K.H/c1-11(2)31-19(29)24-16(23)7-5-3-4-6-15-17(26-33-25-15)18-27-32-20(30)28(18)12-8-9-14(22)13(21)10-12;1-12(2)30-20(28)24-18(23)7-5-3-4-6-16-19(27-31-26-16)17(25-29)11-13-8-9-15(22)14(21)10-13;1-2;2-1-4-3;;;/h8-11H,3-7H2,1-2H3,(H2,23,24,29);8-10,12,29H,3-7,11H2,1-2H3,(H2,23,24,28);1H3;1,3H;;;/q;;;;2*+1;-1/p-1/b;25-17+;;;;;/i;;1D
• InChIKey: FBECUGFHCSMRQW-UVIYOSGSSA-M
• XLogP: 1.74
• TPSA: 332.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.95
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate?

The IUPAC name of dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate (CID 172959542) is dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate.

What is the SMILES notation for dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate?

The canonical SMILES for dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate is O=CO[O-].[2H]CF.[H-].[H]/N=C(/CCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)OC(C)C.[H]/N=C(/CCCCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)NC(=O)OC(C)C.[K+].[K+].

What is the InChIKey of dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate?

The InChIKey is FBECUGFHCSMRQW-UVIYOSGSSA-M. The full InChI is InChI=1S/C20H22BrFN6O5.C20H25BrFN5O4.CH3F.CH2O3.2K.H/c1-11(2)31-19(29)24-16(23)7-5-3-4-6-15-17(26-33-25-15)18-27-32-20(30)28(18)12-8-9-14(22)13(21)10-12;1-12(2)30-20(28)24-18(23)7-5-3-4-6-16-19(27-31-26-16)17(25-29)11-13-8-9-15(22)14(21)10-13;1-2;2-1-4-3;;;/h8-11H,3-7H2,1-2H3,(H2,23,24,29);8-10,12,29H,3-7,11H2,1-2H3,(H2,23,24,28);1H3;1,3H;;;/q;;;;2*+1;-1/p-1/b;25-17+;;;;;/i;;1D;;;;.

What are the key properties of dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate?

dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate has a molecular weight of 1198.95 g/mol, XLogP of 1.74, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;deuterio(fluoro)methane;hydride;oxido formate;propan-2-yl N-[6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate;propan-2-yl N-[6-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]hexanimidoyl]carbamate is sourced from PubChem (CID 172959542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).