2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol

C25H24FN3O2 — CID 44529933

IUPAC2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol
SMILESOc1ccc2[nH]c(-c3cccc(F)c3)nc2c1CN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C25H24FN3O2/c26-19-8-4-5-17(15-19)24-27-21-9-10-22(30)20(23(21)28-24)16-29-13-11-25(31,12-14-29)18-6-2-1-3-7-18/h1-10,15,30-31H,11-14,16H2,(H,27,28)
InChIKeyUDQVOUHNTCFWMR-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.56
Rot. Bonds4

About 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol

2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol (PubChem CID 44529933) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol
PubChem CID44529933
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol
SMILESOc1ccc2[nH]c(-c3cccc(F)c3)nc2c1CN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C25H24FN3O2/c26-19-8-4-5-17(15-19)24-27-21-9-10-22(30)20(23(21)28-24)16-29-13-11-25(31,12-14-29)18-6-2-1-3-7-18/h1-10,15,30-31H,11-14,16H2,(H,27,28)
InChIKeyUDQVOUHNTCFWMR-UHFFFAOYSA-N
XLogP4.56
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol?
The IUPAC name of 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol (CID 44529933) is 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol.
What is the SMILES notation for 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol?
The canonical SMILES for 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol is Oc1ccc2[nH]c(-c3cccc(F)c3)nc2c1CN1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol?
The InChIKey is UDQVOUHNTCFWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-19-8-4-5-17(15-19)24-27-21-9-10-22(30)20(23(21)28-24)16-29-13-11-25(31,12-14-29)18-6-2-1-3-7-18/h1-10,15,30-31H,11-14,16H2,(H,27,28).
What are the key properties of 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol?
2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol has a molecular weight of 417.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol is sourced from PubChem (CID 44529933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).