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

C26H26FNO2 — CID 45242274

IUPAC[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone
SMILESO=C(c1cccc(-c2ccccc2F)c1)N1CCCC(CO)(Cc2ccccc2)C1
InChIInChI=1S/C26H26FNO2/c27-24-13-5-4-12-23(24)21-10-6-11-22(16-21)25(30)28-15-7-14-26(18-28,19-29)17-20-8-2-1-3-9-20/h1-6,8-13,16,29H,7,14-15,17-19H2
InChIKeyZAEHXRWFUDBMTO-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.95
Rot. Bonds5

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

[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone (PubChem CID 45242274) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone.

Molecular Properties

Compound Name[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone
PubChem CID45242274
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone
SMILESO=C(c1cccc(-c2ccccc2F)c1)N1CCCC(CO)(Cc2ccccc2)C1
InChIInChI=1S/C26H26FNO2/c27-24-13-5-4-12-23(24)21-10-6-11-22(16-21)25(30)28-15-7-14-26(18-28,19-29)17-20-8-2-1-3-9-20/h1-6,8-13,16,29H,7,14-15,17-19H2
InChIKeyZAEHXRWFUDBMTO-UHFFFAOYSA-N
XLogP4.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone?
The IUPAC name of [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone (CID 45242274) is [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone.
What is the SMILES notation for [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone?
The canonical SMILES for [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone is O=C(c1cccc(-c2ccccc2F)c1)N1CCCC(CO)(Cc2ccccc2)C1.
What is the InChIKey of [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone?
The InChIKey is ZAEHXRWFUDBMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2/c27-24-13-5-4-12-23(24)21-10-6-11-22(16-21)25(30)28-15-7-14-26(18-28,19-29)17-20-8-2-1-3-9-20/h1-6,8-13,16,29H,7,14-15,17-19H2.
What are the key properties of [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone?
[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone has a molecular weight of 403.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 45242274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).