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

C21H26F3N3O2 — CID 42618274

IUPAC3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C21H26F3N3O2/c1-15-16(2)20(29)27(19(15)28)9-4-3-8-25-10-12-26(13-11-25)18-7-5-6-17(14-18)21(22,23)24/h5-7,14H,3-4,8-13H2,1-2H3
InChIKeyBMSXPMKILQCSPH-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.31
Rot. Bonds6

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

3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione (PubChem CID 42618274) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione
PubChem CID42618274
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C21H26F3N3O2/c1-15-16(2)20(29)27(19(15)28)9-4-3-8-25-10-12-26(13-11-25)18-7-5-6-17(14-18)21(22,23)24/h5-7,14H,3-4,8-13H2,1-2H3
InChIKeyBMSXPMKILQCSPH-UHFFFAOYSA-N
XLogP3.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione (CID 42618274) is 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione is CC1=C(C)C(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione?
The InChIKey is BMSXPMKILQCSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-15-16(2)20(29)27(19(15)28)9-4-3-8-25-10-12-26(13-11-25)18-7-5-6-17(14-18)21(22,23)24/h5-7,14H,3-4,8-13H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione?
3,4-dimethyl-1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrole-2,5-dione has a molecular weight of 409.45 g/mol, XLogP of 3.31, 6 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]butyl]pyrrole-2,5-dione is sourced from PubChem (CID 42618274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).