1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C24H17ClF3N3O — CID 58447293

IUPAC1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nnc(Cl)c2c1
InChIInChI=1S/C24H17ClF3N3O/c25-22-20-13-17(21(32)12-16-7-4-8-18(11-16)24(26,27)28)9-10-19(20)23(31-30-22)29-14-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,29,31)
InChIKeyGDJXVVAHVQZVSO-UHFFFAOYSA-N
MW455.87 g/mol
LogP6.34
Rot. Bonds6

About 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58447293) has the molecular formula C24H17ClF3N3O and a molecular weight of 455.87 g/mol. Its IUPAC name is 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58447293
Molecular FormulaC24H17ClF3N3O
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC Name1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nnc(Cl)c2c1
InChIInChI=1S/C24H17ClF3N3O/c25-22-20-13-17(21(32)12-16-7-4-8-18(11-16)24(26,27)28)9-10-19(20)23(31-30-22)29-14-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,29,31)
InChIKeyGDJXVVAHVQZVSO-UHFFFAOYSA-N
XLogP6.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 58447293) is 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nnc(Cl)c2c1.
What is the InChIKey of 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GDJXVVAHVQZVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O/c25-22-20-13-17(21(32)12-16-7-4-8-18(11-16)24(26,27)28)9-10-19(20)23(31-30-22)29-14-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,29,31).
What are the key properties of 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 455.87 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzylamino)-4-chlorophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58447293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).