1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H19ClFN3O4 — CID 110542313

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H19ClFN3O4/c1-13-8-10-25(11-9-13)20-19(14-2-4-15(5-3-14)27(30)31)21(28)26(22(20)29)16-6-7-18(24)17(23)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyXOMYPLDZICCUSF-UHFFFAOYSA-N
MW443.86 g/mol
LogP4.40
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542313) has the molecular formula C22H19ClFN3O4 and a molecular weight of 443.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542313
Molecular FormulaC22H19ClFN3O4
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H19ClFN3O4/c1-13-8-10-25(11-9-13)20-19(14-2-4-15(5-3-14)27(30)31)21(28)26(22(20)29)16-6-7-18(24)17(23)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyXOMYPLDZICCUSF-UHFFFAOYSA-N
XLogP4.40
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110542694
1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542841
3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580715
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110545917
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570782
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554500
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550566
3-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570362
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550807
1-(3,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548059
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542026
1-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573879

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542313) is 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is XOMYPLDZICCUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4/c1-13-8-10-25(11-9-13)20-19(14-2-4-15(5-3-14)27(30)31)21(28)26(22(20)29)16-6-7-18(24)17(23)12-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 443.86 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).