(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone

C23H22FN3O2 — CID 89491801

IUPAC(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
SMILESO=C(c1cc(F)ccc1-c1ccncn1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C23H22FN3O2/c24-18-6-7-19(21-8-11-25-16-26-21)20(14-18)22(28)27-12-9-23(29,10-13-27)15-17-4-2-1-3-5-17/h1-8,11,14,16,29H,9-10,12-13,15H2
InChIKeyJEEGEFILWAQHEG-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.49
Rot. Bonds4

About (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone

(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone (PubChem CID 89491801) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone.

Molecular Properties

Compound Name(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
PubChem CID89491801
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
SMILESO=C(c1cc(F)ccc1-c1ccncn1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C23H22FN3O2/c24-18-6-7-19(21-8-11-25-16-26-21)20(14-18)22(28)27-12-9-23(29,10-13-27)15-17-4-2-1-3-5-17/h1-8,11,14,16,29H,9-10,12-13,15H2
InChIKeyJEEGEFILWAQHEG-UHFFFAOYSA-N
XLogP3.49
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone?
The IUPAC name of (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone (CID 89491801) is (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone.
What is the SMILES notation for (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone?
The canonical SMILES for (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone is O=C(c1cc(F)ccc1-c1ccncn1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone?
The InChIKey is JEEGEFILWAQHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-18-6-7-19(21-8-11-25-16-26-21)20(14-18)22(28)27-12-9-23(29,10-13-27)15-17-4-2-1-3-5-17/h1-8,11,14,16,29H,9-10,12-13,15H2.
What are the key properties of (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone?
(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone has a molecular weight of 391.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone is sourced from PubChem (CID 89491801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).