[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone

C21H26FN5O4 — CID 2948583

IUPAC[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C21H26FN5O4/c1-2-23-5-7-24(8-6-23)17-15-18(19(27(29)30)14-16(17)22)25-9-11-26(12-10-25)21(28)20-4-3-13-31-20/h3-4,13-15H,2,5-12H2,1H3
InChIKeyWMSMNCOLMMPLLR-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.43
Rot. Bonds5

About [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 2948583) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID2948583
Molecular FormulaC21H26FN5O4
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C21H26FN5O4/c1-2-23-5-7-24(8-6-23)17-15-18(19(27(29)30)14-16(17)22)25-9-11-26(12-10-25)21(28)20-4-3-13-31-20/h3-4,13-15H,2,5-12H2,1H3
InChIKeyWMSMNCOLMMPLLR-UHFFFAOYSA-N
XLogP2.43
TPSA86.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
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

[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 2963002
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
CID 5294976
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
1-[5-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 975790
(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
CID 2877297
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
furan-2-yl-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2917079
2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3372370
(3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92697437
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 2948583) is [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone is CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is WMSMNCOLMMPLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-2-23-5-7-24(8-6-23)17-15-18(19(27(29)30)14-16(17)22)25-9-11-26(12-10-25)21(28)20-4-3-13-31-20/h3-4,13-15H,2,5-12H2,1H3.
What are the key properties of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 431.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 2948583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).