[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

C22H23F3N2O3S — CID 55384994

IUPAC[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H23F3N2O3S/c23-22(24,25)17-7-5-16(6-8-17)19-3-1-2-4-20(19)21(28)27-12-10-26(11-13-27)18-9-14-31(29,30)15-18/h1-8,18H,9-15H2
InChIKeyUXVQMIDPKPKELI-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.32
Rot. Bonds3

About [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 55384994) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID55384994
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H23F3N2O3S/c23-22(24,25)17-7-5-16(6-8-17)19-3-1-2-4-20(19)21(28)27-12-10-26(11-13-27)18-9-14-31(29,30)15-18/h1-8,18H,9-15H2
InChIKeyUXVQMIDPKPKELI-UHFFFAOYSA-N
XLogP3.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile
CID 26009658
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 111560971
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 71944338
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119636698
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429653
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429655
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31909611
(4-morpholin-4-ylsulfonylpiperazin-1-yl)-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 38457840
2-methyl-N-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]benzamide
CID 39511855
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 55686594
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
CID 31475610

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (CID 55384994) is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is UXVQMIDPKPKELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c23-22(24,25)17-7-5-16(6-8-17)19-3-1-2-4-20(19)21(28)27-12-10-26(11-13-27)18-9-14-31(29,30)15-18/h1-8,18H,9-15H2.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 452.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 55384994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).