1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione

C25H27ClFN3O2 — CID 110543156

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCN1CCC(N(C)C2=C(c3ccc(F)cc3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C25H27ClFN3O2/c1-28-14-12-21(13-15-28)29(2)23-22(18-5-9-20(27)10-6-18)24(31)30(25(23)32)16-11-17-3-7-19(26)8-4-17/h3-10,21H,11-16H2,1-2H3
InChIKeyNZFNWWFQNTWWDG-UHFFFAOYSA-N
MW455.96 g/mol
LogP3.83
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione

1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 110543156) has the molecular formula C25H27ClFN3O2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID110543156
Molecular FormulaC25H27ClFN3O2
Molecular Weight455.96 g/mol
Exact Mass455.18
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCN1CCC(N(C)C2=C(c3ccc(F)cc3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C25H27ClFN3O2/c1-28-14-12-21(13-15-28)29(2)23-22(18-5-9-20(27)10-6-18)24(31)30(25(23)32)16-11-17-3-7-19(26)8-4-17/h3-10,21H,11-16H2,1-2H3
InChIKeyNZFNWWFQNTWWDG-UHFFFAOYSA-N
XLogP3.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (CID 110543156) is 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is CN1CCC(N(C)C2=C(c3ccc(F)cc3)C(=O)N(CCc3ccc(Cl)cc3)C2=O)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is NZFNWWFQNTWWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2/c1-28-14-12-21(13-15-28)29(2)23-22(18-5-9-20(27)10-6-18)24(31)30(25(23)32)16-11-17-3-7-19(26)8-4-17/h3-10,21H,11-16H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 455.96 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110543156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).