[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate

C25H23FN4O5 — CID 30792612

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H23FN4O5/c26-19-7-9-21(10-8-19)28-12-14-29(15-13-28)24(31)17-35-25(32)18-6-11-22(23(16-18)30(33)34)27-20-4-2-1-3-5-20/h1-11,16,27H,12-15,17H2
InChIKeyQMJGNGCAYSRCOV-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.98
Rot. Bonds7

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate (PubChem CID 30792612) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate
PubChem CID30792612
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H23FN4O5/c26-19-7-9-21(10-8-19)28-12-14-29(15-13-28)24(31)17-35-25(32)18-6-11-22(23(16-18)30(33)34)27-20-4-2-1-3-5-20/h1-11,16,27H,12-15,17H2
InChIKeyQMJGNGCAYSRCOV-UHFFFAOYSA-N
XLogP3.98
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate
CID 7954100
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
4-anilino-3-nitrobenzoic acid
CID 3824366
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7259287
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
CID 46818647
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999168
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 29183200

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate (CID 30792612) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate is O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate?
The InChIKey is QMJGNGCAYSRCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c26-19-7-9-21(10-8-19)28-12-14-29(15-13-28)24(31)17-35-25(32)18-6-11-22(23(16-18)30(33)34)27-20-4-2-1-3-5-20/h1-11,16,27H,12-15,17H2.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate has a molecular weight of 478.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate is sourced from PubChem (CID 30792612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).