[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid

C20H20FN3O7 — CID 146048643

IUPAC[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O3.C2H2O4/c19-17-4-2-1-3-15(17)13-20-9-11-21(12-10-20)18(23)14-5-7-16(8-6-14)22(24)25;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyIJBPXTRPDZPUNY-UHFFFAOYSA-N
MW433.39 g/mol
LogP1.85
Rot. Bonds4

About [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid (PubChem CID 146048643) has the molecular formula C20H20FN3O7 and a molecular weight of 433.39 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
PubChem CID146048643
Molecular FormulaC20H20FN3O7
Molecular Weight433.39 g/mol
Exact Mass433.13
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O3.C2H2O4/c19-17-4-2-1-3-15(17)13-20-9-11-21(12-10-20)18(23)14-5-7-16(8-6-14)22(24)25;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyIJBPXTRPDZPUNY-UHFFFAOYSA-N
XLogP1.85
TPSA141.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 17366387
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 69111066
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19292852
4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 24626867
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9467029

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
The IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid (CID 146048643) is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
The InChIKey is IJBPXTRPDZPUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3.C2H2O4/c19-17-4-2-1-3-15(17)13-20-9-11-21(12-10-20)18(23)14-5-7-16(8-6-14)22(24)25;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6).
What are the key properties of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid?
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid has a molecular weight of 433.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid is sourced from PubChem (CID 146048643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).