1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol

C28H30FN3O2 — CID 14013151

IUPAC1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol
SMILESOc1ccc(CCN2CCC(Cc3nc4cc(O)ccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H30FN3O2/c29-23-5-1-22(2-6-23)19-32-27-10-9-25(34)18-26(27)30-28(32)17-21-12-15-31(16-13-21)14-11-20-3-7-24(33)8-4-20/h1-10,18,21,33-34H,11-17,19H2
InChIKeyKVXFFFNWKNGRAE-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.13
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol (PubChem CID 14013151) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol
PubChem CID14013151
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol
SMILESOc1ccc(CCN2CCC(Cc3nc4cc(O)ccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H30FN3O2/c29-23-5-1-22(2-6-23)19-32-27-10-9-25(34)18-26(27)30-28(32)17-21-12-15-31(16-13-21)14-11-20-3-7-24(33)8-4-20/h1-10,18,21,33-34H,11-17,19H2
InChIKeyKVXFFFNWKNGRAE-UHFFFAOYSA-N
XLogP5.13
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol (CID 14013151) is 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol is Oc1ccc(CCN2CCC(Cc3nc4cc(O)ccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol?
The InChIKey is KVXFFFNWKNGRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c29-23-5-1-22(2-6-23)19-32-27-10-9-25(34)18-26(27)30-28(32)17-21-12-15-31(16-13-21)14-11-20-3-7-24(33)8-4-20/h1-10,18,21,33-34H,11-17,19H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol?
1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol has a molecular weight of 459.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol is sourced from PubChem (CID 14013151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).