4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine

C53H55ClF5N3O2S3 — CID 159474488

IUPAC4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine
SMILESCOc1ccc(Sc2cccc(F)c2C2CCNCC2)c(Cl)c1.COc1ccc(Sc2cccc(F)c2C2CCNCC2)cc1.Fc1ccc(Sc2cccc(F)c2C2CCNCC2)c(F)c1
InChIInChI=1S/C18H19ClFNOS.C18H20FNOS.C17H16F3NS/c1-22-13-5-6-16(14(19)11-13)23-17-4-2-3-15(20)18(17)12-7-9-21-10-8-12;1-21-14-5-7-15(8-6-14)22-17-4-2-3-16(19)18(17)13-9-11-20-12-10-13;18-12-4-5-15(14(20)10-12)22-16-3-1-2-13(19)17(16)11-6-8-21-9-7-11/h2-6,11-12,21H,7-10H2,1H3;2-8,13,20H,9-12H2,1H3;1-5,10-11,21H,6-9H2
InChIKeyLWFARKCYBXKWLC-UHFFFAOYSA-N
MW992.69 g/mol
LogP14.28
Rot. Bonds11

About 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine

4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine (PubChem CID 159474488) has the molecular formula C53H55ClF5N3O2S3 and a molecular weight of 992.69 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine.

Molecular Properties

Compound Name4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine
PubChem CID159474488
Molecular FormulaC53H55ClF5N3O2S3
Molecular Weight992.69 g/mol
Exact Mass991.31
IUPAC Name4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine
SMILESCOc1ccc(Sc2cccc(F)c2C2CCNCC2)c(Cl)c1.COc1ccc(Sc2cccc(F)c2C2CCNCC2)cc1.Fc1ccc(Sc2cccc(F)c2C2CCNCC2)c(F)c1
InChIInChI=1S/C18H19ClFNOS.C18H20FNOS.C17H16F3NS/c1-22-13-5-6-16(14(19)11-13)23-17-4-2-3-15(20)18(17)12-7-9-21-10-8-12;1-21-14-5-7-15(8-6-14)22-17-4-2-3-16(19)18(17)13-9-11-20-12-10-13;18-12-4-5-15(14(20)10-12)22-16-3-1-2-13(19)17(16)11-6-8-21-9-7-11/h2-6,11-12,21H,7-10H2,1H3;2-8,13,20H,9-12H2,1H3;1-5,10-11,21H,6-9H2
InChIKeyLWFARKCYBXKWLC-UHFFFAOYSA-N
XLogP14.28
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.69
LogP ≤ 514.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine?
The IUPAC name of 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine (CID 159474488) is 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine.
What is the SMILES notation for 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine?
The canonical SMILES for 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine is COc1ccc(Sc2cccc(F)c2C2CCNCC2)c(Cl)c1.COc1ccc(Sc2cccc(F)c2C2CCNCC2)cc1.Fc1ccc(Sc2cccc(F)c2C2CCNCC2)c(F)c1.
What is the InChIKey of 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine?
The InChIKey is LWFARKCYBXKWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNOS.C18H20FNOS.C17H16F3NS/c1-22-13-5-6-16(14(19)11-13)23-17-4-2-3-15(20)18(17)12-7-9-21-10-8-12;1-21-14-5-7-15(8-6-14)22-17-4-2-3-16(19)18(17)13-9-11-20-12-10-13;18-12-4-5-15(14(20)10-12)22-16-3-1-2-13(19)17(16)11-6-8-21-9-7-11/h2-6,11-12,21H,7-10H2,1H3;2-8,13,20H,9-12H2,1H3;1-5,10-11,21H,6-9H2.
What are the key properties of 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine?
4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine has a molecular weight of 992.69 g/mol, XLogP of 14.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-methoxyphenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]piperidine;4-[2-fluoro-6-(4-methoxyphenyl)sulfanylphenyl]piperidine is sourced from PubChem (CID 159474488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).