6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione

C31H24F3N3O3 — CID 2332199

IUPAC6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H24F3N3O3/c32-31(33,34)21-8-4-9-22(18-21)37-29(39)25-11-5-10-23-24(12-13-26(27(23)25)30(37)40)28(38)36-16-14-35(15-17-36)19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2
InChIKeyWLFBEAMGIJRBPQ-UHFFFAOYSA-N
MW543.55 g/mol
LogP5.62
Rot. Bonds4

About 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione

6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2332199) has the molecular formula C31H24F3N3O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2332199
Molecular FormulaC31H24F3N3O3
Molecular Weight543.55 g/mol
Exact Mass543.18
IUPAC Name6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H24F3N3O3/c32-31(33,34)21-8-4-9-22(18-21)37-29(39)25-11-5-10-23-24(12-13-26(27(23)25)30(37)40)28(38)36-16-14-35(15-17-36)19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2
InChIKeyWLFBEAMGIJRBPQ-UHFFFAOYSA-N
XLogP5.62
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.62
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 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 2332199) is 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione is O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is WLFBEAMGIJRBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O3/c32-31(33,34)21-8-4-9-22(18-21)37-29(39)25-11-5-10-23-24(12-13-26(27(23)25)30(37)40)28(38)36-16-14-35(15-17-36)19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2.
What are the key properties of 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 543.55 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2332199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).