[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate

C27H18F3N3O2 — CID 91206356

IUPAC[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate
SMILESNC1=NC(c2ccc(OC(=O)C(F)(F)F)cc2)(c2cccc(-c3cccnc3)c2)c2ccccc21
InChIInChI=1S/C27H18F3N3O2/c28-27(29,30)25(34)35-21-12-10-19(11-13-21)26(23-9-2-1-8-22(23)24(31)33-26)20-7-3-5-17(15-20)18-6-4-14-32-16-18/h1-16H,(H2,31,33)
InChIKeyYKAAWOYWNXHNFJ-UHFFFAOYSA-N
MW473.45 g/mol
LogP5.23
Rot. Bonds4

About [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate

[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91206356) has the molecular formula C27H18F3N3O2 and a molecular weight of 473.45 g/mol. Its IUPAC name is [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91206356
Molecular FormulaC27H18F3N3O2
Molecular Weight473.45 g/mol
Exact Mass473.14
IUPAC Name[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate
SMILESNC1=NC(c2ccc(OC(=O)C(F)(F)F)cc2)(c2cccc(-c3cccnc3)c2)c2ccccc21
InChIInChI=1S/C27H18F3N3O2/c28-27(29,30)25(34)35-21-12-10-19(11-13-21)26(23-9-2-1-8-22(23)24(31)33-26)20-7-3-5-17(15-20)18-6-4-14-32-16-18/h1-16H,(H2,31,33)
InChIKeyYKAAWOYWNXHNFJ-UHFFFAOYSA-N
XLogP5.23
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 24875042
4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
CID 143599411
3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 24875095
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 59596313
3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine
CID 25154233
3-(2-propan-2-yl-4-pyridinyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 24874780
3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine
CID 68686087
3-(4-methoxyphenyl)-3-[3-(5-methylfuran-2-yl)phenyl]isoindol-1-amine
CID 59596308
3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 67273059
2-amino-5-(4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
CID 141128111
5-[3-(2-fluoro-3-methoxyphenyl)phenyl]-5-pyridin-4-ylpyrrolo[3,4-b]pyridin-7-amine
CID 25119895
5-pyridin-4-yl-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 25119893

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate (CID 91206356) is [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate is NC1=NC(c2ccc(OC(=O)C(F)(F)F)cc2)(c2cccc(-c3cccnc3)c2)c2ccccc21.
What is the InChIKey of [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is YKAAWOYWNXHNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O2/c28-27(29,30)25(34)35-21-12-10-19(11-13-21)26(23-9-2-1-8-22(23)24(31)33-26)20-7-3-5-17(15-20)18-6-4-14-32-16-18/h1-16H,(H2,31,33).
What are the key properties of [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate?
[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 473.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91206356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).