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

C21H21F3N2O4 — CID 55397563

IUPAC[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21F3N2O4/c1-29-18-7-5-15(6-8-18)20(28)30-14-19(27)26-11-9-25(10-12-26)17-4-2-3-16(13-17)21(22,23)24/h2-8,13H,9-12,14H2,1H3
InChIKeySLNVVXSWPCRDNX-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.22
Rot. Bonds5

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

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate (PubChem CID 55397563) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
PubChem CID55397563
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21F3N2O4/c1-29-18-7-5-15(6-8-18)20(28)30-14-19(27)26-11-9-25(10-12-26)17-4-2-3-16(13-17)21(22,23)24/h2-8,13H,9-12,14H2,1H3
InChIKeySLNVVXSWPCRDNX-UHFFFAOYSA-N
XLogP3.22
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 16603831
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 7603625
[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] (2E,4E)-hexa-2,4-dienoate
CID 9230780
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
4-methoxy-N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide
CID 41160062
[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] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55402912
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate?
The IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate (CID 55397563) is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate?
The InChIKey is SLNVVXSWPCRDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-29-18-7-5-15(6-8-18)20(28)30-14-19(27)26-11-9-25(10-12-26)17-4-2-3-16(13-17)21(22,23)24/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate?
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate has a molecular weight of 422.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate is sourced from PubChem (CID 55397563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).