6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione

C25H27F3N2O2 — CID 18705915

IUPAC6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
SMILESCCCN(CCC)C1Cc2cc3c(cc2C1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C3=O
InChIInChI=1S/C25H27F3N2O2/c1-3-9-29(10-4-2)20-11-17-13-21-22(14-18(17)12-20)24(32)30(23(21)31)15-16-5-7-19(8-6-16)25(26,27)28/h5-8,13-14,20H,3-4,9-12,15H2,1-2H3
InChIKeyXKNWVLRAAYLRGY-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.09
Rot. Bonds7

About 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione

6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione (PubChem CID 18705915) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione.

Molecular Properties

Compound Name6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
PubChem CID18705915
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
SMILESCCCN(CCC)C1Cc2cc3c(cc2C1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C3=O
InChIInChI=1S/C25H27F3N2O2/c1-3-9-29(10-4-2)20-11-17-13-21-22(14-18(17)12-20)24(32)30(23(21)31)15-16-5-7-19(8-6-16)25(26,27)28/h5-8,13-14,20H,3-4,9-12,15H2,1-2H3
InChIKeyXKNWVLRAAYLRGY-UHFFFAOYSA-N
XLogP5.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione?
The IUPAC name of 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione (CID 18705915) is 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione.
What is the SMILES notation for 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione?
The canonical SMILES for 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione is CCCN(CCC)C1Cc2cc3c(cc2C1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C3=O.
What is the InChIKey of 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione?
The InChIKey is XKNWVLRAAYLRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-3-9-29(10-4-2)20-11-17-13-21-22(14-18(17)12-20)24(32)30(23(21)31)15-16-5-7-19(8-6-16)25(26,27)28/h5-8,13-14,20H,3-4,9-12,15H2,1-2H3.
What are the key properties of 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione?
6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione has a molecular weight of 444.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione is sourced from PubChem (CID 18705915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).