4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C27H20F4N2O3 — CID 71149325

IUPAC4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cccc(-c3ccc(F)cc3)c2CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C25H19FN2O.C2HF3O2/c26-19-11-8-17(9-12-19)21-5-3-6-22-23(21)16-28(25(22)29)15-14-20-13-10-18-4-1-2-7-24(18)27-20;3-2(4,5)1(6)7/h1-13H,14-16H2;(H,6,7)
InChIKeyUABXENJDNFWAGT-UHFFFAOYSA-N
MW496.46 g/mol
LogP5.87
Rot. Bonds4

About 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 71149325) has the molecular formula C27H20F4N2O3 and a molecular weight of 496.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID71149325
Molecular FormulaC27H20F4N2O3
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cccc(-c3ccc(F)cc3)c2CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C25H19FN2O.C2HF3O2/c26-19-11-8-17(9-12-19)21-5-3-6-22-23(21)16-28(25(22)29)15-14-20-13-10-18-4-1-2-7-24(18)27-20;3-2(4,5)1(6)7/h1-13H,14-16H2;(H,6,7)
InChIKeyUABXENJDNFWAGT-UHFFFAOYSA-N
XLogP5.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 71149325) is 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2cccc(-c3ccc(F)cc3)c2CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UABXENJDNFWAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O.C2HF3O2/c26-19-11-8-17(9-12-19)21-5-3-6-22-23(21)16-28(25(22)29)15-14-20-13-10-18-4-1-2-7-24(18)27-20;3-2(4,5)1(6)7/h1-13H,14-16H2;(H,6,7).
What are the key properties of 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 496.46 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).