3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C23H23F3N2O4 — CID 661745

IUPAC3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIInChI=1S/C23H23F3N2O4/c1-32-18-7-5-17(6-8-18)28-20(29)14-19(21(28)30)27-11-9-22(31,10-12-27)15-3-2-4-16(13-15)23(24,25)26/h2-8,13,19,31H,9-12,14H2,1H3
InChIKeyRJNYCZHBFPJHGN-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.33
Rot. Bonds4

About 3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 661745) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID661745
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIInChI=1S/C23H23F3N2O4/c1-32-18-7-5-17(6-8-18)28-20(29)14-19(21(28)30)27-11-9-22(31,10-12-27)15-3-2-4-16(13-15)23(24,25)26/h2-8,13,19,31H,9-12,14H2,1H3
InChIKeyRJNYCZHBFPJHGN-UHFFFAOYSA-N
XLogP3.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 661745) is 3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1.
What is the InChIKey of 3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is RJNYCZHBFPJHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-32-18-7-5-17(6-8-18)28-20(29)14-19(21(28)30)27-11-9-22(31,10-12-27)15-3-2-4-16(13-15)23(24,25)26/h2-8,13,19,31H,9-12,14H2,1H3.
What are the key properties of 3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 448.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 661745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).