[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate

C18H22F3N3OS2 — CID 60599399

IUPAC[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F3N3OS2/c19-18(20,21)14-4-3-5-15(12-14)22-8-10-23(11-9-22)16(25)13-27-17(26)24-6-1-2-7-24/h3-5,12H,1-2,6-11,13H2
InChIKeyBJAYNYLKZIKBSQ-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.47
Rot. Bonds3

About [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate (PubChem CID 60599399) has the molecular formula C18H22F3N3OS2 and a molecular weight of 417.52 g/mol. Its IUPAC name is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
PubChem CID60599399
Molecular FormulaC18H22F3N3OS2
Molecular Weight417.52 g/mol
Exact Mass417.12
IUPAC Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F3N3OS2/c19-18(20,21)14-4-3-5-15(12-14)22-8-10-23(11-9-22)16(25)13-27-17(26)24-6-1-2-7-24/h3-5,12H,1-2,6-11,13H2
InChIKeyBJAYNYLKZIKBSQ-UHFFFAOYSA-N
XLogP3.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234156
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylphenyl]acetamide
CID 34786928
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234188
(1-aminocyclopentyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828301
2-(1-ethylimidazol-2-yl)sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55508324
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4608305

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate (CID 60599399) is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is BJAYNYLKZIKBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3OS2/c19-18(20,21)14-4-3-5-15(12-14)22-8-10-23(11-9-22)16(25)13-27-17(26)24-6-1-2-7-24/h3-5,12H,1-2,6-11,13H2.
What are the key properties of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate?
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 417.52 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 60599399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).