3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid

C27H19F3N4O4 — CID 24875095

IUPAC3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccc3c(c2)OCO3)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18N4O2.C2HF3O2/c26-24-20-6-1-2-7-21(20)25(29-24,19-8-9-22-23(11-19)31-15-30-22)18-5-3-4-16(10-18)17-12-27-14-28-13-17;3-2(4,5)1(6)7/h1-14H,15H2,(H2,26,29);(H,6,7)
InChIKeyYSHQEJDYWRDFNV-UHFFFAOYSA-N
MW520.47 g/mol
LogP4.52
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid

3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 24875095) has the molecular formula C27H19F3N4O4 and a molecular weight of 520.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
PubChem CID24875095
Molecular FormulaC27H19F3N4O4
Molecular Weight520.47 g/mol
Exact Mass520.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccc3c(c2)OCO3)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18N4O2.C2HF3O2/c26-24-20-6-1-2-7-21(20)25(29-24,19-8-9-22-23(11-19)31-15-30-22)18-5-3-4-16(10-18)17-12-27-14-28-13-17;3-2(4,5)1(6)7/h1-14H,15H2,(H2,26,29);(H,6,7)
InChIKeyYSHQEJDYWRDFNV-UHFFFAOYSA-N
XLogP4.52
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 59596313
3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 24875042
3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine
CID 68686087
[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate
CID 91206356
3-(2-propan-2-yl-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 24874780
3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 67273059
[2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate
CID 140539043
3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730922
2-amino-4-phenyl-4-(3-pyrimidin-5-ylphenyl)-1H-imidazol-5-one
CID 143064638
4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
CID 143599411
5-pyridin-4-yl-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 25119893
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid
CID 16731238

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid (CID 24875095) is 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid is NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccc3c(c2)OCO3)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YSHQEJDYWRDFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2.C2HF3O2/c26-24-20-6-1-2-7-21(20)25(29-24,19-8-9-22-23(11-19)31-15-30-22)18-5-3-4-16(10-18)17-12-27-14-28-13-17;3-2(4,5)1(6)7/h1-14H,15H2,(H2,26,29);(H,6,7).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 520.47 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24875095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).