3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

C23H22F3N3O3 — CID 110558379

IUPAC3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-27-12-14-28(15-13-27)20-19(16-6-4-3-5-7-16)21(30)29(22(20)31)17-8-10-18(11-9-17)32-23(24,25)26/h3-11H,2,12-15H2,1H3
InChIKeyCBXQFUKTCZMWFA-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.51
Rot. Bonds5

About 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110558379) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID110558379
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-27-12-14-28(15-13-27)20-19(16-6-4-3-5-7-16)21(30)29(22(20)31)17-8-10-18(11-9-17)32-23(24,25)26/h3-11H,2,12-15H2,1H3
InChIKeyCBXQFUKTCZMWFA-UHFFFAOYSA-N
XLogP3.51
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561352
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558664
1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544987
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110557862
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110570804
1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110561733
3-(4-methylphenyl)-4-morpholin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110571547
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110557217
3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575861
3-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551664
1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560737
1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545705

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 110558379) is 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is CBXQFUKTCZMWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-2-27-12-14-28(15-13-27)20-19(16-6-4-3-5-7-16)21(30)29(22(20)31)17-8-10-18(11-9-17)32-23(24,25)26/h3-11H,2,12-15H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 445.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110558379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).