3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol

C28H31FN4O2 — CID 10027871

IUPAC3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccc(O)cc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31)
InChIKeyGJJYAIIDIMCSIM-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.06
Rot. Bonds8

About 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol

3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol (PubChem CID 10027871) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol
PubChem CID10027871
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccc(O)cc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31)
InChIKeyGJJYAIIDIMCSIM-UHFFFAOYSA-N
XLogP5.06
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol (CID 10027871) is 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol is COc1ccc(CCN2CCC(Nc3nc4ccc(O)cc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol?
The InChIKey is GJJYAIIDIMCSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31).
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol?
3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol has a molecular weight of 474.58 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol is sourced from PubChem (CID 10027871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).