[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate

C20H19F3N2O3 — CID 5018131

IUPAC[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N2O3/c1-14(26)28-18-8-3-2-7-17(18)19(27)25-11-9-24(10-12-25)16-6-4-5-15(13-16)20(21,22)23/h2-8,13H,9-12H2,1H3
InChIKeyJNIFDPLGSQLUBF-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.59
Rot. Bonds3

About [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate

[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 5018131) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID5018131
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N2O3/c1-14(26)28-18-8-3-2-7-17(18)19(27)25-11-9-24(10-12-25)16-6-4-5-15(13-16)20(21,22)23/h2-8,13H,9-12H2,1H3
InChIKeyJNIFDPLGSQLUBF-UHFFFAOYSA-N
XLogP3.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39723479
[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 87350914
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
CID 2090673
[2-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 3364614
4-methoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 18776283
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 34376747
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38027512

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate (CID 5018131) is [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is JNIFDPLGSQLUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-14(26)28-18-8-3-2-7-17(18)19(27)25-11-9-24(10-12-25)16-6-4-5-15(13-16)20(21,22)23/h2-8,13H,9-12H2,1H3.
What are the key properties of [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate?
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 392.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 5018131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).