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

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Related Compounds

3-naphthalen-2-yl-N-pyridazin-3-ylbenzamide
CID 102129226
4-[4-(benzylamino)phthalazin-1-yl]-N,N-dimethylbenzamide
CID 2896280
1,4-Bis(benzylamino)benzo[g]phthalazine-5,10-dione
CID 10251568
4-Fluoro-3-(1-morpholin-4-ylphthalazin-6-yl)benzamide
CID 11848373
1-Benzylamino-phthalazine-6-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 24947399
1-Benzylamino-4-iodo-phthalazine-6-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 24947400
4-(benzylamino)-1-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
CID 24947594
1-[1-(Benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58447209
4-(Methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile
CID 58447214
1-[1-Chloro-4-(prop-2-enylamino)phthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58447215
4-(Methylamino)-6-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile
CID 58447222
4-(Benzylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile
CID 58447230

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).