[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate

C19H18F2N2O3 — CID 7990009

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2N2O3/c20-15-10-14(11-16(21)12-15)19(25)26-13-18(24)23-8-6-22(7-9-23)17-4-2-1-3-5-17/h1-5,10-12H,6-9,13H2
InChIKeyDLTKLSXIXQPSFQ-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.47
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate (PubChem CID 7990009) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
PubChem CID7990009
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2N2O3/c20-15-10-14(11-16(21)12-15)19(25)26-13-18(24)23-8-6-22(7-9-23)17-4-2-1-3-5-17/h1-5,10-12H,6-9,13H2
InChIKeyDLTKLSXIXQPSFQ-UHFFFAOYSA-N
XLogP2.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7648176
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7259287
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376508
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 7990649
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925040
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17193919
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-chloro-2-hydroxybenzoate
CID 7990421

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate (CID 7990009) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(F)cc(F)c1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate?
The InChIKey is DLTKLSXIXQPSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c20-15-10-14(11-16(21)12-15)19(25)26-13-18(24)23-8-6-22(7-9-23)17-4-2-1-3-5-17/h1-5,10-12H,6-9,13H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate has a molecular weight of 360.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 7990009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).