3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

C23H23F3N2O3 — CID 110594676

IUPAC3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(Nc2cccc(C(F)(F)F)c2)=C(c2ccccc2)C1=O
InChIInChI=1S/C23H23F3N2O3/c1-15(2)31-13-7-12-28-21(29)19(16-8-4-3-5-9-16)20(22(28)30)27-18-11-6-10-17(14-18)23(24,25)26/h3-6,8-11,14-15,27H,7,12-13H2,1-2H3
InChIKeySIHIPTCUIIIBIY-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.71
Rot. Bonds8

About 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 110594676) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID110594676
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(Nc2cccc(C(F)(F)F)c2)=C(c2ccccc2)C1=O
InChIInChI=1S/C23H23F3N2O3/c1-15(2)31-13-7-12-28-21(29)19(16-8-4-3-5-9-16)20(22(28)30)27-18-11-6-10-17(14-18)23(24,25)26/h3-6,8-11,14-15,27H,7,12-13H2,1-2H3
InChIKeySIHIPTCUIIIBIY-UHFFFAOYSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoroanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594670
3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110559792
3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110586310
3-(5-chloro-2-methylanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594677
N-[4-[4-(3-methoxyanilino)-2,5-dioxo-1-(3-propan-2-yloxypropyl)pyrrol-3-yl]phenyl]acetamide
CID 110596493
1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592786
1-ethyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592844
3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594411
3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592924
3-(3-fluoroanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594588
1-(4-ethylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595340
3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110593951

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 110594676) is 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is CC(C)OCCCN1C(=O)C(Nc2cccc(C(F)(F)F)c2)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is SIHIPTCUIIIBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-15(2)31-13-7-12-28-21(29)19(16-8-4-3-5-9-16)20(22(28)30)27-18-11-6-10-17(14-18)23(24,25)26/h3-6,8-11,14-15,27H,7,12-13H2,1-2H3.
What are the key properties of 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 432.44 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110594676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).