1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C24H18F3N3O — CID 58447303

IUPAC1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nncc2c1
InChIInChI=1S/C24H18F3N3O/c25-24(26,27)20-8-4-7-17(11-20)12-22(31)18-9-10-21-19(13-18)15-29-30-23(21)28-14-16-5-2-1-3-6-16/h1-11,13,15H,12,14H2,(H,28,30)
InChIKeyVPMCDBKQGXEHJS-UHFFFAOYSA-N
MW421.42 g/mol
LogP5.69
Rot. Bonds6

About 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58447303) has the molecular formula C24H18F3N3O and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58447303
Molecular FormulaC24H18F3N3O
Molecular Weight421.42 g/mol
Exact Mass421.14
IUPAC Name1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nncc2c1
InChIInChI=1S/C24H18F3N3O/c25-24(26,27)20-8-4-7-17(11-20)12-22(31)18-9-10-21-19(13-18)15-29-30-23(21)28-14-16-5-2-1-3-6-16/h1-11,13,15H,12,14H2,(H,28,30)
InChIKeyVPMCDBKQGXEHJS-UHFFFAOYSA-N
XLogP5.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone 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 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 58447303) is 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nncc2c1.
What is the InChIKey of 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VPMCDBKQGXEHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O/c25-24(26,27)20-8-4-7-17(11-20)12-22(31)18-9-10-21-19(13-18)15-29-30-23(21)28-14-16-5-2-1-3-6-16/h1-11,13,15H,12,14H2,(H,28,30).
What are the key properties of 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 421.42 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58447303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).