1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol

C26H28FN3OS — CID 14013121

IUPAC1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol
SMILESOc1ccc2c(c1)nc(CC1CCN(CCc3cccs3)CC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H28FN3OS/c27-21-5-3-20(4-6-21)18-30-25-8-7-22(31)17-24(25)28-26(30)16-19-9-12-29(13-10-19)14-11-23-2-1-15-32-23/h1-8,15,17,19,31H,9-14,16,18H2
InChIKeyMSOFXNDPMBNQJI-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.49
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol

1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol (PubChem CID 14013121) has the molecular formula C26H28FN3OS and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol
PubChem CID14013121
Molecular FormulaC26H28FN3OS
Molecular Weight449.60 g/mol
Exact Mass449.19
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol
SMILESOc1ccc2c(c1)nc(CC1CCN(CCc3cccs3)CC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H28FN3OS/c27-21-5-3-20(4-6-21)18-30-25-8-7-22(31)17-24(25)28-26(30)16-19-9-12-29(13-10-19)14-11-23-2-1-15-32-23/h1-8,15,17,19,31H,9-14,16,18H2
InChIKeyMSOFXNDPMBNQJI-UHFFFAOYSA-N
XLogP5.49
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol (CID 14013121) is 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol is Oc1ccc2c(c1)nc(CC1CCN(CCc3cccs3)CC1)n2Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol?
The InChIKey is MSOFXNDPMBNQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3OS/c27-21-5-3-20(4-6-21)18-30-25-8-7-22(31)17-24(25)28-26(30)16-19-9-12-29(13-10-19)14-11-23-2-1-15-32-23/h1-8,15,17,19,31H,9-14,16,18H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol?
1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol has a molecular weight of 449.60 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]benzimidazol-5-ol is sourced from PubChem (CID 14013121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).