2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone

C18H23F3N2O4S — CID 55599995

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O4S/c19-18(20,21)27-16-3-1-14(2-4-16)12-22-6-8-23(9-7-22)17(24)11-15-5-10-28(25,26)13-15/h1-4,15H,5-13H2
InChIKeyXHSAVEJACRLEMA-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.05
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone

2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 55599995) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID55599995
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O4S/c19-18(20,21)27-16-3-1-14(2-4-16)12-22-6-8-23(9-7-22)17(24)11-15-5-10-28(25,26)13-15/h1-4,15H,5-13H2
InChIKeyXHSAVEJACRLEMA-UHFFFAOYSA-N
XLogP2.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
N-cyclopropyl-2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55741672
1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 47025565
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461209
oxolan-3-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 51126733
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077328
6-methyl-3-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 43062417
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
2-(1,1-dioxothiolan-3-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 55611684
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
CID 37358995

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (CID 55599995) is 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is O=C(CC1CCS(=O)(=O)C1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is XHSAVEJACRLEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c19-18(20,21)27-16-3-1-14(2-4-16)12-22-6-8-23(9-7-22)17(24)11-15-5-10-28(25,26)13-15/h1-4,15H,5-13H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 420.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55599995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).