4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde

C23H24F2N4O — CID 166170853

IUPAC4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde
SMILESCN1CCC(F)(Cc2ccc(F)cc2)CC1.O=Cc1cccnc1-c1ccncn1
InChIInChI=1S/C13H17F2N.C10H7N3O/c1-16-8-6-13(15,7-9-16)10-11-2-4-12(14)5-3-11;14-6-8-2-1-4-12-10(8)9-3-5-11-7-13-9/h2-5H,6-10H2,1H3;1-7H
InChIKeyBEOYVFXQJFGQPG-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.15
Rot. Bonds4

About 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde

4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde (PubChem CID 166170853) has the molecular formula C23H24F2N4O and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde
PubChem CID166170853
Molecular FormulaC23H24F2N4O
Molecular Weight410.47 g/mol
Exact Mass410.19
IUPAC Name4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde
SMILESCN1CCC(F)(Cc2ccc(F)cc2)CC1.O=Cc1cccnc1-c1ccncn1
InChIInChI=1S/C13H17F2N.C10H7N3O/c1-16-8-6-13(15,7-9-16)10-11-2-4-12(14)5-3-11;14-6-8-2-1-4-12-10(8)9-3-5-11-7-13-9/h2-5H,6-10H2,1H3;1-7H
InChIKeyBEOYVFXQJFGQPG-UHFFFAOYSA-N
XLogP4.15
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde?
The IUPAC name of 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde (CID 166170853) is 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde.
What is the SMILES notation for 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde?
The canonical SMILES for 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde is CN1CCC(F)(Cc2ccc(F)cc2)CC1.O=Cc1cccnc1-c1ccncn1.
What is the InChIKey of 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde?
The InChIKey is BEOYVFXQJFGQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N.C10H7N3O/c1-16-8-6-13(15,7-9-16)10-11-2-4-12(14)5-3-11;14-6-8-2-1-4-12-10(8)9-3-5-11-7-13-9/h2-5H,6-10H2,1H3;1-7H.
What are the key properties of 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde?
4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde has a molecular weight of 410.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(4-fluorophenyl)methyl]-1-methylpiperidine;2-pyrimidin-4-ylpyridine-3-carbaldehyde is sourced from PubChem (CID 166170853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).