1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide

C22H25FN2O2S — CID 24790808

IUPAC1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cc1
InChIInChI=1S/C22H25FN2O2S/c1-28-20-8-5-17(6-9-20)14-24-22(27)18-7-10-21(26)25(15-18)12-11-16-3-2-4-19(23)13-16/h2-6,8-9,13,18H,7,10-12,14-15H2,1H3,(H,24,27)
InChIKeyZVLYLIWEUIGHQV-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.65
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide

1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 24790808) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID24790808
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cc1
InChIInChI=1S/C22H25FN2O2S/c1-28-20-8-5-17(6-9-20)14-24-22(27)18-7-10-21(26)25(15-18)12-11-16-3-2-4-19(23)13-16/h2-6,8-9,13,18H,7,10-12,14-15H2,1H3,(H,24,27)
InChIKeyZVLYLIWEUIGHQV-UHFFFAOYSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide (CID 24790808) is 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide is CSc1ccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cc1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is ZVLYLIWEUIGHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-28-20-8-5-17(6-9-20)14-24-22(27)18-7-10-21(26)25(15-18)12-11-16-3-2-4-19(23)13-16/h2-6,8-9,13,18H,7,10-12,14-15H2,1H3,(H,24,27).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24790808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).