2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one

C26H22ClF3N2O — CID 69239372

IUPAC2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESNC(Cc1ccc(C=Cc2cccc(C(F)(F)F)c2)cc1Cl)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C26H22ClF3N2O/c27-23-13-18(9-8-17-4-3-7-22(12-17)26(28,29)30)10-11-19(23)14-24(31)25(33)32-15-20-5-1-2-6-21(20)16-32/h1-13,24H,14-16,31H2
InChIKeyOMLQDZKUHBJGHM-UHFFFAOYSA-N
MW470.92 g/mol
LogP5.94
Rot. Bonds5

About 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one

2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one (PubChem CID 69239372) has the molecular formula C26H22ClF3N2O and a molecular weight of 470.92 g/mol. Its IUPAC name is 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
PubChem CID69239372
Molecular FormulaC26H22ClF3N2O
Molecular Weight470.92 g/mol
Exact Mass470.14
IUPAC Name2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESNC(Cc1ccc(C=Cc2cccc(C(F)(F)F)c2)cc1Cl)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C26H22ClF3N2O/c27-23-13-18(9-8-17-4-3-7-22(12-17)26(28,29)30)10-11-19(23)14-24(31)25(33)32-15-20-5-1-2-6-21(20)16-32/h1-13,24H,14-16,31H2
InChIKeyOMLQDZKUHBJGHM-UHFFFAOYSA-N
XLogP5.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-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 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The IUPAC name of 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one (CID 69239372) is 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The canonical SMILES for 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one is NC(Cc1ccc(C=Cc2cccc(C(F)(F)F)c2)cc1Cl)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The InChIKey is OMLQDZKUHBJGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O/c27-23-13-18(9-8-17-4-3-7-22(12-17)26(28,29)30)10-11-19(23)14-24(31)25(33)32-15-20-5-1-2-6-21(20)16-32/h1-13,24H,14-16,31H2.
What are the key properties of 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one has a molecular weight of 470.92 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-chloro-4-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one is sourced from PubChem (CID 69239372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).