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

C30H28F3N3O2 — CID 986000

IUPAC3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H28F3N3O2/c31-30(32,33)24-12-7-13-25(20-24)35-17-14-34(15-18-35)16-19-36-27(37)21-26(29(36)38)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20H,14-19,21H2
InChIKeyUWCMIDIOYALUAY-UHFFFAOYSA-N
MW519.57 g/mol
LogP5.09
Rot. Bonds6

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

3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (PubChem CID 986000) has the molecular formula C30H28F3N3O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
PubChem CID986000
Molecular FormulaC30H28F3N3O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC Name3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H28F3N3O2/c31-30(32,33)24-12-7-13-25(20-24)35-17-14-34(15-18-35)16-19-36-27(37)21-26(29(36)38)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20H,14-19,21H2
InChIKeyUWCMIDIOYALUAY-UHFFFAOYSA-N
XLogP5.09
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (CID 986000) is 3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is UWCMIDIOYALUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O2/c31-30(32,33)24-12-7-13-25(20-24)35-17-14-34(15-18-35)16-19-36-27(37)21-26(29(36)38)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20H,14-19,21H2.
What are the key properties of 3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 519.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 986000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).