[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate

C20H17ClF3N3O5 — CID 34121265

IUPAC[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H17ClF3N3O5/c21-17-5-4-15(27(30)31)11-16(17)19(29)32-12-18(28)26-8-6-25(7-9-26)14-3-1-2-13(10-14)20(22,23)24/h1-5,10-11H,6-9,12H2
InChIKeyFUNCYFHRTGYLEQ-UHFFFAOYSA-N
MW471.82 g/mol
LogP3.77
Rot. Bonds5

About [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate (PubChem CID 34121265) has the molecular formula C20H17ClF3N3O5 and a molecular weight of 471.82 g/mol. Its IUPAC name is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate
PubChem CID34121265
Molecular FormulaC20H17ClF3N3O5
Molecular Weight471.82 g/mol
Exact Mass471.08
IUPAC Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H17ClF3N3O5/c21-17-5-4-15(27(30)31)11-16(17)19(29)32-12-18(28)26-8-6-25(7-9-26)14-3-1-2-13(10-14)20(22,23)24/h1-5,10-11H,6-9,12H2
InChIKeyFUNCYFHRTGYLEQ-UHFFFAOYSA-N
XLogP3.77
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.82
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate
CID 27867983
5-nitro-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 40660856
[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] thiophene-2-carboxylate
CID 55397091
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808717
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
CID 3891451
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55403110
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 17192965
[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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate (CID 34121265) is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate is O=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is FUNCYFHRTGYLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O5/c21-17-5-4-15(27(30)31)11-16(17)19(29)32-12-18(28)26-8-6-25(7-9-26)14-3-1-2-13(10-14)20(22,23)24/h1-5,10-11H,6-9,12H2.
What are the key properties of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate?
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 471.82 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 34121265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).