(4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate

C23H21FN4O4 — CID 141044297

IUPAC(4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(-c3ccccc3F)cn2)CC1
InChIInChI=1S/C23H21FN4O4/c24-21-4-2-1-3-20(21)18-7-10-22(25-15-18)26-11-13-27(14-12-26)23(29)32-16-17-5-8-19(9-6-17)28(30)31/h1-10,15H,11-14,16H2
InChIKeyZYYSLVFOZLZKPJ-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.25
Rot. Bonds5

About (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate

(4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 141044297) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID141044297
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name(4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(-c3ccccc3F)cn2)CC1
InChIInChI=1S/C23H21FN4O4/c24-21-4-2-1-3-20(21)18-7-10-22(25-15-18)26-11-13-27(14-12-26)23(29)32-16-17-5-8-19(9-6-17)28(30)31/h1-10,15H,11-14,16H2
InChIKeyZYYSLVFOZLZKPJ-UHFFFAOYSA-N
XLogP4.25
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.25
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

(4-nitrophenyl)methyl N-allyl-N-[1-[3-phenyl-4-(4-phenylimidazol-1-yl)butyl]-4-piperidyl]carbamate
CID 483334
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-(4-nitrophenyl)morpholin-4-yl]pyrimidin-4-one
CID 57877679
[1-(4-Fluorophenyl)-2-imidazol-1-yl-ethyl] 4-(3-nitro-2-pyridyl)piperazine-1-carboxylate
CID 90682594
Benzyl 4-(5-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 172436974
US10730850, Example 1.032
CID 146028283
US10730850, Example 1.062
CID 146028330
(2-Fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6734436
benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 10187426
(4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 10188733
benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate
CID 10669059
benzyl N-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-N-methylcarbamate
CID 20829958
1-Benzyloxycarbonyl-4-[3-(2-fluoroacetamido)-2-pyridinyl]piperazine
CID 21477695

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate (CID 141044297) is (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(-c3ccccc3F)cn2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZYYSLVFOZLZKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c24-21-4-2-1-3-20(21)18-7-10-22(25-15-18)26-11-13-27(14-12-26)23(29)32-16-17-5-8-19(9-6-17)28(30)31/h1-10,15H,11-14,16H2.
What are the key properties of (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate?
(4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 436.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 141044297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).