3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C21H16ClF3N2O2 — CID 110570484

IUPAC3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCCC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N2O2/c22-15-8-6-13(7-9-15)17-18(26-10-1-2-11-26)20(29)27(19(17)28)16-5-3-4-14(12-16)21(23,24)25/h3-9,12H,1-2,10-11H2
InChIKeyTUNDBTISCSAVTL-UHFFFAOYSA-N
MW420.82 g/mol
LogP4.74
Rot. Bonds3

About 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110570484) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110570484
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCCC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N2O2/c22-15-8-6-13(7-9-15)17-18(26-10-1-2-11-26)20(29)27(19(17)28)16-5-3-4-14(12-16)21(23,24)25/h3-9,12H,1-2,10-11H2
InChIKeyTUNDBTISCSAVTL-UHFFFAOYSA-N
XLogP4.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110570484) is 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(c2ccc(Cl)cc2)=C(N2CCCC2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is TUNDBTISCSAVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c22-15-8-6-13(7-9-15)17-18(26-10-1-2-11-26)20(29)27(19(17)28)16-5-3-4-14(12-16)21(23,24)25/h3-9,12H,1-2,10-11H2.
What are the key properties of 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 420.82 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110570484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).