1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione

C21H26F3N3O2 — CID 11292754

IUPAC1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H26F3N3O2/c22-21(23,24)15-2-1-3-18(14-15)26-12-10-25(11-13-26)16-4-6-17(7-5-16)27-19(28)8-9-20(27)29/h1-3,14,16-17H,4-13H2
InChIKeyLRFXCMMDVYGXJF-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.29
Rot. Bonds3

About 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione

1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione (PubChem CID 11292754) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione
PubChem CID11292754
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H26F3N3O2/c22-21(23,24)15-2-1-3-18(14-15)26-12-10-25(11-13-26)16-4-6-17(7-5-16)27-19(28)8-9-20(27)29/h1-3,14,16-17H,4-13H2
InChIKeyLRFXCMMDVYGXJF-UHFFFAOYSA-N
XLogP3.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione (CID 11292754) is 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione?
The InChIKey is LRFXCMMDVYGXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c22-21(23,24)15-2-1-3-18(14-15)26-12-10-25(11-13-26)16-4-6-17(7-5-16)27-19(28)8-9-20(27)29/h1-3,14,16-17H,4-13H2.
What are the key properties of 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione?
1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione has a molecular weight of 409.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 11292754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).