2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine

C18H20ClFN2S2 — CID 141037000

IUPAC2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine
SMILESFc1ccc(CCN2CCC(SSc3cccc(Cl)n3)CC2)cc1
InChIInChI=1S/C18H20ClFN2S2/c19-17-2-1-3-18(21-17)24-23-16-9-12-22(13-10-16)11-8-14-4-6-15(20)7-5-14/h1-7,16H,8-13H2
InChIKeyZSQDUQDIXHCZQT-UHFFFAOYSA-N
MW382.96 g/mol
LogP5.32
Rot. Bonds6

About 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine

2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine (PubChem CID 141037000) has the molecular formula C18H20ClFN2S2 and a molecular weight of 382.96 g/mol. Its IUPAC name is 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine.

Molecular Properties

Compound Name2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine
PubChem CID141037000
Molecular FormulaC18H20ClFN2S2
Molecular Weight382.96 g/mol
Exact Mass382.07
IUPAC Name2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine
SMILESFc1ccc(CCN2CCC(SSc3cccc(Cl)n3)CC2)cc1
InChIInChI=1S/C18H20ClFN2S2/c19-17-2-1-3-18(21-17)24-23-16-9-12-22(13-10-16)11-8-14-4-6-15(20)7-5-14/h1-7,16H,8-13H2
InChIKeyZSQDUQDIXHCZQT-UHFFFAOYSA-N
XLogP5.32
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.96
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine?
The IUPAC name of 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine (CID 141037000) is 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine.
What is the SMILES notation for 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine?
The canonical SMILES for 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine is Fc1ccc(CCN2CCC(SSc3cccc(Cl)n3)CC2)cc1.
What is the InChIKey of 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine?
The InChIKey is ZSQDUQDIXHCZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2S2/c19-17-2-1-3-18(21-17)24-23-16-9-12-22(13-10-16)11-8-14-4-6-15(20)7-5-14/h1-7,16H,8-13H2.
What are the key properties of 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine?
2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine has a molecular weight of 382.96 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]disulfanyl]pyridine is sourced from PubChem (CID 141037000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).