bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid

C46H54F2N6O8 — CID 70391591

IUPACbis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid
SMILESCOc1cc2nc(CC3CCNCC3)n(Cc3ccc(F)cc3)c2cc1OC.COc1cc2nc(CC3CCNCC3)n(Cc3ccc(F)cc3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/2C22H26FN3O2.C2H2O4/c2*1-27-20-12-18-19(13-21(20)28-2)26(14-16-3-5-17(23)6-4-16)22(25-18)11-15-7-9-24-10-8-15;3-1(4)2(5)6/h2*3-6,12-13,15,24H,7-11,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWHHPZLZCVKQGNU-UHFFFAOYSA-N
MW856.97 g/mol
LogP6.72
Rot. Bonds12

About bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid

bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid (PubChem CID 70391591) has the molecular formula C46H54F2N6O8 and a molecular weight of 856.97 g/mol. Its IUPAC name is bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid.

Molecular Properties

Compound Namebis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid
PubChem CID70391591
Molecular FormulaC46H54F2N6O8
Molecular Weight856.97 g/mol
Exact Mass856.40
IUPAC Namebis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid
SMILESCOc1cc2nc(CC3CCNCC3)n(Cc3ccc(F)cc3)c2cc1OC.COc1cc2nc(CC3CCNCC3)n(Cc3ccc(F)cc3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/2C22H26FN3O2.C2H2O4/c2*1-27-20-12-18-19(13-21(20)28-2)26(14-16-3-5-17(23)6-4-16)22(25-18)11-15-7-9-24-10-8-15;3-1(4)2(5)6/h2*3-6,12-13,15,24H,7-11,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWHHPZLZCVKQGNU-UHFFFAOYSA-N
XLogP6.72
TPSA171.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.97
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756732
4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol
CID 14013147
tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755969
but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)
CID 173396798
1-[(4-fluorophenyl)methyl]-2-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 14013355
2-[(1-benzylpiperidin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-methoxybenzimidazole
CID 70492080
1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid
CID 162331537
ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate
CID 14013012
[4-[(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]methanamine
CID 82150142
1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol
CID 14013151
methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
5-chloro-2-(piperidin-4-ylmethyl)-1-propylbenzimidazole
CID 79615143

Frequently Asked Questions

What is the IUPAC name of bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid?
The IUPAC name of bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid (CID 70391591) is bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid.
What is the SMILES notation for bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid?
The canonical SMILES for bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid is COc1cc2nc(CC3CCNCC3)n(Cc3ccc(F)cc3)c2cc1OC.COc1cc2nc(CC3CCNCC3)n(Cc3ccc(F)cc3)c2cc1OC.O=C(O)C(=O)O.
What is the InChIKey of bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid?
The InChIKey is WHHPZLZCVKQGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26FN3O2.C2H2O4/c2*1-27-20-12-18-19(13-21(20)28-2)26(14-16-3-5-17(23)6-4-16)22(25-18)11-15-7-9-24-10-8-15;3-1(4)2(5)6/h2*3-6,12-13,15,24H,7-11,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid?
bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid has a molecular weight of 856.97 g/mol, XLogP of 6.72, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(4-fluorophenyl)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)benzimidazole);oxalic acid is sourced from PubChem (CID 70391591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).