1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C22H26ClFN2OS — CID 55738066

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(CCSc3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C22H26ClFN2OS/c1-16-2-3-17(14-21(16)24)15-25-22(27)18-8-10-26(11-9-18)12-13-28-20-6-4-19(23)5-7-20/h2-7,14,18H,8-13,15H2,1H3,(H,25,27)
InChIKeyYILMASJRJGOGFK-UHFFFAOYSA-N
MW420.98 g/mol
LogP4.91
Rot. Bonds7

About 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 55738066) has the molecular formula C22H26ClFN2OS and a molecular weight of 420.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID55738066
Molecular FormulaC22H26ClFN2OS
Molecular Weight420.98 g/mol
Exact Mass420.14
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(CCSc3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C22H26ClFN2OS/c1-16-2-3-17(14-21(16)24)15-25-22(27)18-8-10-26(11-9-18)12-13-28-20-6-4-19(23)5-7-20/h2-7,14,18H,8-13,15H2,1H3,(H,25,27)
InChIKeyYILMASJRJGOGFK-UHFFFAOYSA-N
XLogP4.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-1-(5-hydroxypentyl)piperidine-4-carboxamide
CID 110923817
N-benzyl-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 41415384
1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 42542998
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(methylamino)acetyl]piperidine-4-carboxamide
CID 119720842
(2R)-2-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidin-1-yl]propanoic acid
CID 124689641
1-[(2R)-2-aminopropanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119287979
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 60503977
1-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55843226
1-[(5-bromonaphthalen-1-yl)methyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 167975349
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17469505
N-[(3-fluoro-4-methylphenyl)methyl]-1-[[3-(2-fluorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 167749287
cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065329

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 55738066) is 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(CCSc3ccc(Cl)cc3)CC2)cc1F.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is YILMASJRJGOGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2OS/c1-16-2-3-17(14-21(16)24)15-25-22(27)18-8-10-26(11-9-18)12-13-28-20-6-4-19(23)5-7-20/h2-7,14,18H,8-13,15H2,1H3,(H,25,27).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 420.98 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55738066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).