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

C23H28F3N3O2 — CID 42618275

IUPAC3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C1=O
InChIInChI=1S/C23H28F3N3O2/c1-15-16(2)22(31)29(21(15)30)19-8-6-18(7-9-19)27-10-12-28(13-11-27)20-5-3-4-17(14-20)23(24,25)26/h3-5,14,18-19H,6-13H2,1-2H3
InChIKeyPGBRELWAWYYWAN-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.84
Rot. Bonds3

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

3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione (PubChem CID 42618275) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione
PubChem CID42618275
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C1=O
InChIInChI=1S/C23H28F3N3O2/c1-15-16(2)22(31)29(21(15)30)19-8-6-18(7-9-19)27-10-12-28(13-11-27)20-5-3-4-17(14-20)23(24,25)26/h3-5,14,18-19H,6-13H2,1-2H3
InChIKeyPGBRELWAWYYWAN-UHFFFAOYSA-N
XLogP3.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.84
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 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione (CID 42618275) is 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione is CC1=C(C)C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione?
The InChIKey is PGBRELWAWYYWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-15-16(2)22(31)29(21(15)30)19-8-6-18(7-9-19)27-10-12-28(13-11-27)20-5-3-4-17(14-20)23(24,25)26/h3-5,14,18-19H,6-13H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione?
3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione has a molecular weight of 435.49 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 42618275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).