einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion

C20H15EsF4N4O3- — CID 157257074

IUPACeinsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1C(F)(F)F.[Es].[N-]=O
InChIInChI=1S/C20H15F4N3O2.Es.NO/c1-19(29,10-27-11-26-18-14(21)4-3-5-16(18)27)17(28)9-12-6-7-15(25-2)13(8-12)20(22,23)24;;1-2/h3-8,11,29H,9-10H2,1H3;;/q;;-1/t19-;;/m0../s1
InChIKeyZOMMEUWPFRNHIN-TXEPZDRESA-N
MW687.36 g/mol
LogP4.63
Rot. Bonds5

About einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion

einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion (PubChem CID 157257074) has the molecular formula C20H15EsF4N4O3- and a molecular weight of 687.36 g/mol. Its IUPAC name is einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion.

Molecular Properties

Compound Nameeinsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion
PubChem CID157257074
Molecular FormulaC20H15EsF4N4O3-
Molecular Weight687.36 g/mol
Exact Mass687.19
IUPAC Nameeinsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1C(F)(F)F.[Es].[N-]=O
InChIInChI=1S/C20H15F4N3O2.Es.NO/c1-19(29,10-27-11-26-18-14(21)4-3-5-16(18)27)17(28)9-12-6-7-15(25-2)13(8-12)20(22,23)24;;1-2/h3-8,11,29H,9-10H2,1H3;;/q;;-1/t19-;;/m0../s1
InChIKeyZOMMEUWPFRNHIN-TXEPZDRESA-N
XLogP4.63
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion?
The IUPAC name of einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion (CID 157257074) is einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion.
What is the SMILES notation for einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion?
The canonical SMILES for einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(F)cccc32)cc1C(F)(F)F.[Es].[N-]=O.
What is the InChIKey of einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion?
The InChIKey is ZOMMEUWPFRNHIN-TXEPZDRESA-N. The full InChI is InChI=1S/C20H15F4N3O2.Es.NO/c1-19(29,10-27-11-26-18-14(21)4-3-5-16(18)27)17(28)9-12-6-7-15(25-2)13(8-12)20(22,23)24;;1-2/h3-8,11,29H,9-10H2,1H3;;/q;;-1/t19-;;/m0../s1.
What are the key properties of einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion?
einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion has a molecular weight of 687.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;nitroxyl anion is sourced from PubChem (CID 157257074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).