2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole

C20H21FIN3O — CID 67512806

IUPAC2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
SMILESCN1CCC(OC(c2nc3ccccc3[nH]2)c2cccc(I)c2F)CC1
InChIInChI=1S/C20H21FIN3O/c1-25-11-9-13(10-12-25)26-19(14-5-4-6-15(22)18(14)21)20-23-16-7-2-3-8-17(16)24-20/h2-8,13,19H,9-12H2,1H3,(H,23,24)
InChIKeyOAMDMWOVTGZCTK-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.51
Rot. Bonds4

About 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole

2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole (PubChem CID 67512806) has the molecular formula C20H21FIN3O and a molecular weight of 465.31 g/mol. Its IUPAC name is 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
PubChem CID67512806
Molecular FormulaC20H21FIN3O
Molecular Weight465.31 g/mol
Exact Mass465.07
IUPAC Name2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
SMILESCN1CCC(OC(c2nc3ccccc3[nH]2)c2cccc(I)c2F)CC1
InChIInChI=1S/C20H21FIN3O/c1-25-11-9-13(10-12-25)26-19(14-5-4-6-15(22)18(14)21)20-23-16-7-2-3-8-17(16)24-20/h2-8,13,19H,9-12H2,1H3,(H,23,24)
InChIKeyOAMDMWOVTGZCTK-UHFFFAOYSA-N
XLogP4.51
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole?
The IUPAC name of 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole (CID 67512806) is 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole?
The canonical SMILES for 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole is CN1CCC(OC(c2nc3ccccc3[nH]2)c2cccc(I)c2F)CC1.
What is the InChIKey of 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole?
The InChIKey is OAMDMWOVTGZCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FIN3O/c1-25-11-9-13(10-12-25)26-19(14-5-4-6-15(22)18(14)21)20-23-16-7-2-3-8-17(16)24-20/h2-8,13,19H,9-12H2,1H3,(H,23,24).
What are the key properties of 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole?
2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole has a molecular weight of 465.31 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole is sourced from PubChem (CID 67512806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).