[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone

C26H25F2NO2 — CID 45186384

IUPAC[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ccccc1F)N1CCCC(CO)(Cc2ccccc2F)C1
InChIInChI=1S/C26H25F2NO2/c27-23-12-5-1-8-19(23)16-26(18-30)14-7-15-29(17-26)25(31)22-11-3-2-9-20(22)21-10-4-6-13-24(21)28/h1-6,8-13,30H,7,14-18H2
InChIKeySGJUMYFUOACPHD-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.09
Rot. Bonds5

About [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone

[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone (PubChem CID 45186384) has the molecular formula C26H25F2NO2 and a molecular weight of 421.49 g/mol. Its IUPAC name is [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone
PubChem CID45186384
Molecular FormulaC26H25F2NO2
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ccccc1F)N1CCCC(CO)(Cc2ccccc2F)C1
InChIInChI=1S/C26H25F2NO2/c27-23-12-5-1-8-19(23)16-26(18-30)14-7-15-29(17-26)25(31)22-11-3-2-9-20(22)21-10-4-6-13-24(21)28/h1-6,8-13,30H,7,14-18H2
InChIKeySGJUMYFUOACPHD-UHFFFAOYSA-N
XLogP5.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone?
The IUPAC name of [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone (CID 45186384) is [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone.
What is the SMILES notation for [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone?
The canonical SMILES for [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone is O=C(c1ccccc1-c1ccccc1F)N1CCCC(CO)(Cc2ccccc2F)C1.
What is the InChIKey of [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone?
The InChIKey is SGJUMYFUOACPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO2/c27-23-12-5-1-8-19(23)16-26(18-30)14-7-15-29(17-26)25(31)22-11-3-2-9-20(22)21-10-4-6-13-24(21)28/h1-6,8-13,30H,7,14-18H2.
What are the key properties of [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone?
[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone has a molecular weight of 421.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 45186384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).