1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C23H23FN4O4 — CID 110540904

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C23H23FN4O4/c1-25-12-14-26(15-13-25)21-20(17-4-8-19(9-5-17)28(31)32)22(29)27(23(21)30)11-10-16-2-6-18(24)7-3-16/h2-9H,10-15H2,1H3
InChIKeyCNXUZPJUHVXANW-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110540904) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110540904
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C23H23FN4O4/c1-25-12-14-26(15-13-25)21-20(17-4-8-19(9-5-17)28(31)32)22(29)27(23(21)30)11-10-16-2-6-18(24)7-3-16/h2-9H,10-15H2,1H3
InChIKeyCNXUZPJUHVXANW-UHFFFAOYSA-N
XLogP2.30
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.30
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542026
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785
3-(4-fluorophenyl)-1-hexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544231
1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544266
1-[2-(4-chlorophenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540888
3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541634
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110543154
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110548362
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110544425
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110540904) is 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is CNXUZPJUHVXANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-25-12-14-26(15-13-25)21-20(17-4-8-19(9-5-17)28(31)32)22(29)27(23(21)30)11-10-16-2-6-18(24)7-3-16/h2-9H,10-15H2,1H3.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 438.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110540904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).