[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

C20H22F3N3O4S — CID 55402839

IUPAC[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O4S/c1-14-13-31-19(29)26(14)6-5-18(28)30-12-17(27)25-9-7-24(8-10-25)16-4-2-3-15(11-16)20(21,22)23/h2-4,11,13H,5-10,12H2,1H3
InChIKeyWCPTZVFONVBIPE-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.52
Rot. Bonds6

About [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (PubChem CID 55402839) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
PubChem CID55402839
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O4S/c1-14-13-31-19(29)26(14)6-5-18(28)30-12-17(27)25-9-7-24(8-10-25)16-4-2-3-15(11-16)20(21,22)23/h2-4,11,13H,5-10,12H2,1H3
InChIKeyWCPTZVFONVBIPE-UHFFFAOYSA-N
XLogP2.52
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34373016
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] thiophene-2-carboxylate
CID 55397091
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 34376747
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 16603831
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230780
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 46625389
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55402912
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-methyl-1H-indole-3-carboxylate
CID 35193455
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 36793934

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (CID 55402839) is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The canonical SMILES for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is Cc1csc(=O)n1CCC(=O)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The InChIKey is WCPTZVFONVBIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-14-13-31-19(29)26(14)6-5-18(28)30-12-17(27)25-9-7-24(8-10-25)16-4-2-3-15(11-16)20(21,22)23/h2-4,11,13H,5-10,12H2,1H3.
What are the key properties of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate has a molecular weight of 457.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is sourced from PubChem (CID 55402839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).