2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine

C28H26ClFN2S2 — CID 118384541

IUPAC2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine
SMILESFc1ccc(CCc2cccc(C3(c4ccsc4)CCC(Sc4ccccc4Cl)CN3)n2)cc1
InChIInChI=1S/C28H26ClFN2S2/c29-25-5-1-2-6-26(25)34-24-14-16-28(31-18-24,21-15-17-33-19-21)27-7-3-4-23(32-27)13-10-20-8-11-22(30)12-9-20/h1-9,11-12,15,17,19,24,31H,10,13-14,16,18H2
InChIKeyYNDNNMPRTXUGIH-UHFFFAOYSA-N
MW509.12 g/mol
LogP7.51
Rot. Bonds7

About 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine

2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine (PubChem CID 118384541) has the molecular formula C28H26ClFN2S2 and a molecular weight of 509.12 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine
PubChem CID118384541
Molecular FormulaC28H26ClFN2S2
Molecular Weight509.12 g/mol
Exact Mass508.12
IUPAC Name2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine
SMILESFc1ccc(CCc2cccc(C3(c4ccsc4)CCC(Sc4ccccc4Cl)CN3)n2)cc1
InChIInChI=1S/C28H26ClFN2S2/c29-25-5-1-2-6-26(25)34-24-14-16-28(31-18-24,21-15-17-33-19-21)27-7-3-4-23(32-27)13-10-20-8-11-22(30)12-9-20/h1-9,11-12,15,17,19,24,31H,10,13-14,16,18H2
InChIKeyYNDNNMPRTXUGIH-UHFFFAOYSA-N
XLogP7.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.12
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine?
The IUPAC name of 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine (CID 118384541) is 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine.
What is the SMILES notation for 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine?
The canonical SMILES for 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine is Fc1ccc(CCc2cccc(C3(c4ccsc4)CCC(Sc4ccccc4Cl)CN3)n2)cc1.
What is the InChIKey of 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine?
The InChIKey is YNDNNMPRTXUGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2S2/c29-25-5-1-2-6-26(25)34-24-14-16-28(31-18-24,21-15-17-33-19-21)27-7-3-4-23(32-27)13-10-20-8-11-22(30)12-9-20/h1-9,11-12,15,17,19,24,31H,10,13-14,16,18H2.
What are the key properties of 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine?
2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine has a molecular weight of 509.12 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)sulfanyl-2-thiophen-3-ylpiperidin-2-yl]-6-[2-(4-fluorophenyl)ethyl]pyridine is sourced from PubChem (CID 118384541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).