[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone

C23H21F2N3O5 — CID 19292910

IUPAC[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C23H21F2N3O5/c24-20-3-1-2-16(22(20)25)14-26-10-12-27(13-11-26)23(29)21-9-8-19(33-21)15-32-18-6-4-17(5-7-18)28(30)31/h1-9H,10-15H2
InChIKeyZZKKYSNDJYWMMW-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.00
Rot. Bonds7

About [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone

[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19292910) has the molecular formula C23H21F2N3O5 and a molecular weight of 457.43 g/mol. Its IUPAC name is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
PubChem CID19292910
Molecular FormulaC23H21F2N3O5
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C23H21F2N3O5/c24-20-3-1-2-16(22(20)25)14-26-10-12-27(13-11-26)23(29)21-9-8-19(33-21)15-32-18-6-4-17(5-7-18)28(30)31/h1-9H,10-15H2
InChIKeyZZKKYSNDJYWMMW-UHFFFAOYSA-N
XLogP4.00
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.00
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-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 19292919
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19325635
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19572433
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19297096
1-[4-[[5-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19327415
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 19327324
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294871
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325645
[4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 4766134
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 19331869
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329723

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone (CID 19292910) is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is ZZKKYSNDJYWMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5/c24-20-3-1-2-16(22(20)25)14-26-10-12-27(13-11-26)23(29)21-9-8-19(33-21)15-32-18-6-4-17(5-7-18)28(30)31/h1-9H,10-15H2.
What are the key properties of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 457.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19292910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).