4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol

C18H16Cl2N2O — CID 87781928

IUPAC4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol
SMILESOC1(C#Cc2cccc(Cl)c2)CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C18H16Cl2N2O/c19-15-4-1-3-14(13-15)7-8-18(23)9-11-22(12-10-18)17-6-2-5-16(20)21-17/h1-6,13,23H,9-12H2
InChIKeyFPRLTXBYXLQJEL-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.77
Rot. Bonds1

About 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol

4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol (PubChem CID 87781928) has the molecular formula C18H16Cl2N2O and a molecular weight of 347.25 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol
PubChem CID87781928
Molecular FormulaC18H16Cl2N2O
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol
SMILESOC1(C#Cc2cccc(Cl)c2)CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C18H16Cl2N2O/c19-15-4-1-3-14(13-15)7-8-18(23)9-11-22(12-10-18)17-6-2-5-16(20)21-17/h1-6,13,23H,9-12H2
InChIKeyFPRLTXBYXLQJEL-UHFFFAOYSA-N
XLogP3.77
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol?
The IUPAC name of 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol (CID 87781928) is 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol.
What is the SMILES notation for 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol?
The canonical SMILES for 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol is OC1(C#Cc2cccc(Cl)c2)CCN(c2cccc(Cl)n2)CC1.
What is the InChIKey of 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol?
The InChIKey is FPRLTXBYXLQJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O/c19-15-4-1-3-14(13-15)7-8-18(23)9-11-22(12-10-18)17-6-2-5-16(20)21-17/h1-6,13,23H,9-12H2.
What are the key properties of 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol?
4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol has a molecular weight of 347.25 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol is sourced from PubChem (CID 87781928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).