N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide

C22H24F3N3O3S — CID 25161916

IUPACN-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H24F3N3O3S/c1-31-19-7-5-17(6-8-19)26-20(29)14-32-15-21(30)28-11-9-27(10-12-28)18-4-2-3-16(13-18)22(23,24)25/h2-8,13H,9-12,14-15H2,1H3,(H,26,29)
InChIKeyMBMLZWKEEKCIKN-UHFFFAOYSA-N
MW467.51 g/mol
LogP3.73
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide

N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide (PubChem CID 25161916) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide
PubChem CID25161916
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC NameN-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H24F3N3O3S/c1-31-19-7-5-17(6-8-19)26-20(29)14-32-15-21(30)28-11-9-27(10-12-28)18-4-2-3-16(13-18)22(23,24)25/h2-8,13H,9-12,14-15H2,1H3,(H,26,29)
InChIKeyMBMLZWKEEKCIKN-UHFFFAOYSA-N
XLogP3.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide (CID 25161916) is N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide is COc1ccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide?
The InChIKey is MBMLZWKEEKCIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-31-19-7-5-17(6-8-19)26-20(29)14-32-15-21(30)28-11-9-27(10-12-28)18-4-2-3-16(13-18)22(23,24)25/h2-8,13H,9-12,14-15H2,1H3,(H,26,29).
What are the key properties of N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide?
N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide has a molecular weight of 467.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide is sourced from PubChem (CID 25161916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).