2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C25H23F3N2O4 — CID 53475668

IUPAC2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCN1Cc2ccc(Oc3cncc(-c4ccccc4)c3)cc2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N2O2.C2HF3O2/c1-2-3-11-25-16-18-9-10-20(13-22(18)23(25)26)27-21-12-19(14-24-15-21)17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-10,12-15H,2-3,11,16H2,1H3;(H,6,7)
InChIKeyCQDIBNBHQDLTGJ-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.93
Rot. Bonds6

About 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 53475668) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID53475668
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCN1Cc2ccc(Oc3cncc(-c4ccccc4)c3)cc2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N2O2.C2HF3O2/c1-2-3-11-25-16-18-9-10-20(13-22(18)23(25)26)27-21-12-19(14-24-15-21)17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-10,12-15H,2-3,11,16H2,1H3;(H,6,7)
InChIKeyCQDIBNBHQDLTGJ-UHFFFAOYSA-N
XLogP5.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 53475668) is 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is CCCCN1Cc2ccc(Oc3cncc(-c4ccccc4)c3)cc2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is CQDIBNBHQDLTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2.C2HF3O2/c1-2-3-11-25-16-18-9-10-20(13-22(18)23(25)26)27-21-12-19(14-24-15-21)17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-10,12-15H,2-3,11,16H2,1H3;(H,6,7).
What are the key properties of 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 472.46 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53475668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).