sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane

C53H60F4N7NaO9 — CID 159370083

IUPACsodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane
SMILESCC(=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)O)ccc2n1-c1ccc(F)cc1.[2H]CF.[NH-]O.[Na+]
InChIInChI=1S/C16H13FN2O.C15H11FN2O2.C14H13FN2O.C5H12O3.C2H6O.CH3F.H2NO.Na/c1-10(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;1-5(6-2,7-3)8-4;1-2-3;2*1-2;/h3-9H,1-2H3;2-8H,1H3,(H,19,20);2-8,17H,16H2,1H3;1-4H3;3H,2H2,1H3;1H3;1-2H;/q;;;;;;-1;+1/i;;;;;1D;;
InChIKeyLJPYPLCTKHRTNP-RLGPSGOWSA-N
MW1039.09 g/mol
LogP8.82
Rot. Bonds10

About sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane

sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane (PubChem CID 159370083) has the molecular formula C53H60F4N7NaO9 and a molecular weight of 1039.09 g/mol. Its IUPAC name is sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane.

Molecular Properties

Compound Namesodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane
PubChem CID159370083
Molecular FormulaC53H60F4N7NaO9
Molecular Weight1039.09 g/mol
Exact Mass1038.43
IUPAC Namesodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane
SMILESCC(=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)O)ccc2n1-c1ccc(F)cc1.[2H]CF.[NH-]O.[Na+]
InChIInChI=1S/C16H13FN2O.C15H11FN2O2.C14H13FN2O.C5H12O3.C2H6O.CH3F.H2NO.Na/c1-10(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;1-5(6-2,7-3)8-4;1-2-3;2*1-2;/h3-9H,1-2H3;2-8H,1H3,(H,19,20);2-8,17H,16H2,1H3;1-4H3;3H,2H2,1H3;1H3;1-2H;/q;;;;;;-1;+1/i;;;;;1D;;
InChIKeyLJPYPLCTKHRTNP-RLGPSGOWSA-N
XLogP8.82
TPSA237.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.09
LogP ≤ 58.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane?
The IUPAC name of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane (CID 159370083) is sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane.
What is the SMILES notation for sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane?
The canonical SMILES for sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;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)O)ccc2n1-c1ccc(F)cc1.[2H]CF.[NH-]O.[Na+].
What is the InChIKey of sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane?
The InChIKey is LJPYPLCTKHRTNP-RLGPSGOWSA-N. The full InChI is InChI=1S/C16H13FN2O.C15H11FN2O2.C14H13FN2O.C5H12O3.C2H6O.CH3F.H2NO.Na/c1-10(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;1-5(6-2,7-3)8-4;1-2-3;2*1-2;/h3-9H,1-2H3;2-8H,1H3,(H,19,20);2-8,17H,16H2,1H3;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;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane?
sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane has a molecular weight of 1039.09 g/mol, XLogP of 8.82, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]ethanone;hydroxyazanide;1,1,1-trimethoxyethane is sourced from PubChem (CID 159370083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).