1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione

C23H23FN4O5 — CID 110541684

IUPAC1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(CCO)CC2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C23H23FN4O5/c24-19-4-2-1-3-17(19)15-27-22(30)20(16-5-7-18(8-6-16)28(32)33)21(23(27)31)26-11-9-25(10-12-26)13-14-29/h1-8,29H,9-15H2
InChIKeyXKVVGXBTXNSLJA-UHFFFAOYSA-N
MW454.46 g/mol
LogP1.62
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione

1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541684) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541684
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(CCO)CC2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C23H23FN4O5/c24-19-4-2-1-3-17(19)15-27-22(30)20(16-5-7-18(8-6-16)28(32)33)21(23(27)31)26-11-9-25(10-12-26)13-14-29/h1-8,29H,9-15H2
InChIKeyXKVVGXBTXNSLJA-UHFFFAOYSA-N
XLogP1.62
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.62
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542826
3-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578910
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110541779
3-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577001
1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541206
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866
1-[(2-fluorophenyl)methyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572883
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110571880

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541684) is 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(CCO)CC2)C(=O)N1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is XKVVGXBTXNSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c24-19-4-2-1-3-17(19)15-27-22(30)20(16-5-7-18(8-6-16)28(32)33)21(23(27)31)26-11-9-25(10-12-26)13-14-29/h1-8,29H,9-15H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 454.46 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).