dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate

C40H33BrClF5K2N6O7 — CID 159302045

About dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate

dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate (PubChem CID 159302045) has the molecular formula C40H33BrClF5K2N6O7 and a molecular weight of 998.28 g/mol. Its IUPAC name is dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate
• PubChem CID: 159302045
• Molecular Formula: C40H33BrClF5K2N6O7
• Molecular Weight: 998.28 g/mol
• Exact Mass: 996.05
• IUPAC Name: dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate
• SMILES: Fc1cccc2[nH]cnc12.O=CO[O-].[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1Cl.[H-].[K+].[K+]
• InChI: InChI=1S/C19H15ClFN3O2.C13H11BrF3NO2.C7H5FN2.CH2O3.2K.H/c1-19(26,10-24-11-23-18-14(21)4-3-5-16(18)24)17(25)9-12-6-7-15(22-2)13(20)8-12;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;8-5-2-1-3-6-7(5)10-4-9-6;2-1-4-3;;;/h3-8,11,26H,9-10H2,1H3;3-5,20H,6-7H2,1H3;1-4H,(H,9,10);1,3H;;;/q;;;;2*+1;-1/p-1/t19-;12-;;;;;/m00...../s1
• InChIKey: QUPVDNKWHGAHFX-VHJJINHMSA-M
• XLogP: 1.71
• TPSA: 179.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	998.28
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate?

The IUPAC name of dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate (CID 159302045) is dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate.

What is the SMILES notation for dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate?

The canonical SMILES for dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate is Fc1cccc2[nH]cnc12.O=CO[O-].[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1Cl.[H-].[K+].[K+].

What is the InChIKey of dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate?

The InChIKey is QUPVDNKWHGAHFX-VHJJINHMSA-M. The full InChI is InChI=1S/C19H15ClFN3O2.C13H11BrF3NO2.C7H5FN2.CH2O3.2K.H/c1-19(26,10-24-11-23-18-14(21)4-3-5-16(18)24)17(25)9-12-6-7-15(22-2)13(20)8-12;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;8-5-2-1-3-6-7(5)10-4-9-6;2-1-4-3;;;/h3-8,11,26H,9-10H2,1H3;3-5,20H,6-7H2,1H3;1-4H,(H,9,10);1,3H;;;/q;;;;2*+1;-1/p-1/t19-;12-;;;;;/m00...../s1.

What are the key properties of dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate?

dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate has a molecular weight of 998.28 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-3-methylbutan-2-one;4-fluoro-1H-benzimidazole;hydride;oxido formate is sourced from PubChem (CID 159302045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).