lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate

C53H46F9LiN6O16 — CID 157415931

About lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate

lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate (PubChem CID 157415931) has the molecular formula C53H46F9LiN6O16 and a molecular weight of 1201.91 g/mol. Its IUPAC name is lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate
• PubChem CID: 157415931
• Molecular Formula: C53H46F9LiN6O16
• Molecular Weight: 1201.91 g/mol
• Exact Mass: 1201.30
• IUPAC Name: lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate
• SMILES: COC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(N)c1.COC(=O)c1ccc2c(c1)nc(C)n2Cc1cccc2c1OC(F)(F)O2.Cc1nc2cc(C(=O)O)ccc2n1Cc1cccc2c1OC(F)(F)O2.O.O=C(O)C(F)(F)F.[H][2H].[Li+].[OH-]
• InChI: InChI=1S/C18H14F2N2O4.C17H12F2N2O4.C16H14F2N2O4.C2HF3O2.Li.2H2O.H2/c1-10-21-13-8-11(17(23)24-2)6-7-14(13)22(10)9-12-4-3-5-15-16(12)26-18(19,20)25-15;1-9-20-12-7-10(16(22)23)5-6-13(12)21(9)8-11-3-2-4-14-15(11)25-17(18,19)24-14;1-22-15(21)9-5-6-12(11(19)7-9)20-8-10-3-2-4-13-14(10)24-16(17,18)23-13;3-2(4,5)1(6)7;;;;/h3-8H,9H2,1-2H3;2-7H,8H2,1H3,(H,22,23);2-7,20H,8,19H2,1H3;(H,6,7);;2*1H2;1H/q;;;;+1;;;/p-1/i;;;;;;;1+1
• InChIKey: IYKYZMCFTOLTMS-MXGYIUITSA-M
• XLogP: 6.78
• TPSA: 317.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.91
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate?

The IUPAC name of lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate (CID 157415931) is lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate?

The canonical SMILES for lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate is COC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(N)c1.COC(=O)c1ccc2c(c1)nc(C)n2Cc1cccc2c1OC(F)(F)O2.Cc1nc2cc(C(=O)O)ccc2n1Cc1cccc2c1OC(F)(F)O2.O.O=C(O)C(F)(F)F.[H][2H].[Li+].[OH-].

What is the InChIKey of lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate?

The InChIKey is IYKYZMCFTOLTMS-MXGYIUITSA-M. The full InChI is InChI=1S/C18H14F2N2O4.C17H12F2N2O4.C16H14F2N2O4.C2HF3O2.Li.2H2O.H2/c1-10-21-13-8-11(17(23)24-2)6-7-14(13)22(10)9-12-4-3-5-15-16(12)26-18(19,20)25-15;1-9-20-12-7-10(16(22)23)5-6-13(12)21(9)8-11-3-2-4-14-15(11)25-17(18,19)24-14;1-22-15(21)9-5-6-12(11(19)7-9)20-8-10-3-2-4-13-14(10)24-16(17,18)23-13;3-2(4,5)1(6)7;;;;/h3-8H,9H2,1-2H3;2-7H,8H2,1H3,(H,22,23);2-7,20H,8,19H2,1H3;(H,6,7);;2*1H2;1H/q;;;;+1;;;/p-1/i;;;;;;;1+1.

What are the key properties of lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate?

lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate has a molecular weight of 1201.91 g/mol, XLogP of 6.78, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;deuterium monohydride;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate;methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid;hydroxide;hydrate is sourced from PubChem (CID 157415931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).