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

C24H17F3IN3O — CID 58447209

IUPAC1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nnc(I)c2c1
InChIInChI=1S/C24H17F3IN3O/c25-24(26,27)18-8-4-7-16(11-18)12-21(32)17-9-10-19-20(13-17)22(28)30-31-23(19)29-14-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,29,31)
InChIKeyXNVMDVHYKLDWNI-UHFFFAOYSA-N
MW547.32 g/mol
LogP6.29
Rot. Bonds6

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

1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58447209) has the molecular formula C24H17F3IN3O and a molecular weight of 547.32 g/mol. Its IUPAC name is 1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58447209
Molecular FormulaC24H17F3IN3O
Molecular Weight547.32 g/mol
Exact Mass547.04
IUPAC Name1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nnc(I)c2c1
InChIInChI=1S/C24H17F3IN3O/c25-24(26,27)18-8-4-7-16(11-18)12-21(32)17-9-10-19-20(13-17)22(28)30-31-23(19)29-14-15-5-2-1-3-6-15/h1-11,13H,12,14H2,(H,29,31)
InChIKeyXNVMDVHYKLDWNI-UHFFFAOYSA-N
XLogP6.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.32
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 58447209) is 1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nnc(I)c2c1.
What is the InChIKey of 1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XNVMDVHYKLDWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3IN3O/c25-24(26,27)18-8-4-7-16(11-18)12-21(32)17-9-10-19-20(13-17)22(28)30-31-23(19)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-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 547.32 g/mol, XLogP of 6.29, 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-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58447209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).