7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

C26H21F3N4O2 — CID 118377126

IUPAC7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5ccc(N)cc5C(F)(F)F)c4C3=O)cc2)cn1
InChIInChI=1S/C26H21F3N4O2/c1-32-14-19(12-31-32)17-7-5-16(6-8-17)13-33-15-18-3-2-4-23(24(18)25(33)34)35-22-10-9-20(30)11-21(22)26(27,28)29/h2-12,14H,13,15,30H2,1H3
InChIKeyAFECNMGOXGTFKT-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.64
Rot. Bonds5

About 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 118377126) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID118377126
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(Oc5ccc(N)cc5C(F)(F)F)c4C3=O)cc2)cn1
InChIInChI=1S/C26H21F3N4O2/c1-32-14-19(12-31-32)17-7-5-16(6-8-17)13-33-15-18-3-2-4-23(24(18)25(33)34)35-22-10-9-20(30)11-21(22)26(27,28)29/h2-12,14H,13,15,30H2,1H3
InChIKeyAFECNMGOXGTFKT-UHFFFAOYSA-N
XLogP5.64
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one 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 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (CID 118377126) is 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4cccc(Oc5ccc(N)cc5C(F)(F)F)c4C3=O)cc2)cn1.
What is the InChIKey of 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is AFECNMGOXGTFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-32-14-19(12-31-32)17-7-5-16(6-8-17)13-33-15-18-3-2-4-23(24(18)25(33)34)35-22-10-9-20(30)11-21(22)26(27,28)29/h2-12,14H,13,15,30H2,1H3.
What are the key properties of 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 478.47 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118377126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).