1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde

C16H16FN3O — CID 118483262

IUPAC1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2cncnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C16H16FN3O/c17-14-3-1-13(2-4-14)16-15(9-18-11-19-16)20-7-5-12(10-21)6-8-20/h1-4,9-12H,5-8H2
InChIKeyPCXQVKRJYZYXCQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.70
Rot. Bonds3

About 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde

1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde (PubChem CID 118483262) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde
PubChem CID118483262
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2cncnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C16H16FN3O/c17-14-3-1-13(2-4-14)16-15(9-18-11-19-16)20-7-5-12(10-21)6-8-20/h1-4,9-12H,5-8H2
InChIKeyPCXQVKRJYZYXCQ-UHFFFAOYSA-N
XLogP2.70
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde (CID 118483262) is 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde is O=CC1CCN(c2cncnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde?
The InChIKey is PCXQVKRJYZYXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c17-14-3-1-13(2-4-14)16-15(9-18-11-19-16)20-7-5-12(10-21)6-8-20/h1-4,9-12H,5-8H2.
What are the key properties of 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde?
1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde has a molecular weight of 285.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 118483262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).