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

C23H22F3N3O2 — CID 110545929

IUPAC1-(3,4-difluorophenyl)-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(c3ccc(F)c(F)c3)C2=O)CC1
InChIInChI=1S/C23H22F3N3O2/c1-27-11-9-16(10-12-27)28(2)21-20(14-3-5-15(24)6-4-14)22(30)29(23(21)31)17-7-8-18(25)19(26)13-17/h3-8,13,16H,9-12H2,1-2H3
InChIKeyRALUGIQSMSTFMH-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.41
Rot. Bonds4

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

1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 110545929) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID110545929
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name1-(3,4-difluorophenyl)-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(c3ccc(F)c(F)c3)C2=O)CC1
InChIInChI=1S/C23H22F3N3O2/c1-27-11-9-16(10-12-27)28(2)21-20(14-3-5-15(24)6-4-14)22(30)29(23(21)31)17-7-8-18(25)19(26)13-17/h3-8,13,16H,9-12H2,1-2H3
InChIKeyRALUGIQSMSTFMH-UHFFFAOYSA-N
XLogP3.41
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110545214
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110570872
1-(3-chloro-4-methylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574378
1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
CID 110558728
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110547650
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110543156
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110545917
1-(4-chloro-2-methylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574407
3-(3,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110550305
3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenyl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110558360
4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110558085
3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylpyrrole-2,5-dione
CID 110547621

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (CID 110545929) is 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-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(c3ccc(F)c(F)c3)C2=O)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is RALUGIQSMSTFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-27-11-9-16(10-12-27)28(2)21-20(14-3-5-15(24)6-4-14)22(30)29(23(21)31)17-7-8-18(25)19(26)13-17/h3-8,13,16H,9-12H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 429.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110545929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).