4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde

C18H16ClFN2O3 — CID 71514920

IUPAC4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde
SMILESO=Cc1ccc(OC2CCN(C(=O)c3cccnc3Cl)CC2)c(F)c1
InChIInChI=1S/C18H16ClFN2O3/c19-17-14(2-1-7-21-17)18(24)22-8-5-13(6-9-22)25-16-4-3-12(11-23)10-15(16)20/h1-4,7,10-11,13H,5-6,8-9H2
InChIKeyVHCIOVMNEBFTMY-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.37
Rot. Bonds4

About 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde

4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde (PubChem CID 71514920) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde
PubChem CID71514920
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Name4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde
SMILESO=Cc1ccc(OC2CCN(C(=O)c3cccnc3Cl)CC2)c(F)c1
InChIInChI=1S/C18H16ClFN2O3/c19-17-14(2-1-7-21-17)18(24)22-8-5-13(6-9-22)25-16-4-3-12(11-23)10-15(16)20/h1-4,7,10-11,13H,5-6,8-9H2
InChIKeyVHCIOVMNEBFTMY-UHFFFAOYSA-N
XLogP3.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde?
The IUPAC name of 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde (CID 71514920) is 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde?
The canonical SMILES for 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde is O=Cc1ccc(OC2CCN(C(=O)c3cccnc3Cl)CC2)c(F)c1.
What is the InChIKey of 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde?
The InChIKey is VHCIOVMNEBFTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c19-17-14(2-1-7-21-17)18(24)22-8-5-13(6-9-22)25-16-4-3-12(11-23)10-15(16)20/h1-4,7,10-11,13H,5-6,8-9H2.
What are the key properties of 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde?
4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde has a molecular weight of 362.79 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-3-fluorobenzaldehyde is sourced from PubChem (CID 71514920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).