1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide

C23H17F3N4O — CID 24947399

IUPAC1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nncc2c1
InChIInChI=1S/C23H17F3N4O/c24-23(25,26)18-7-4-8-19(12-18)29-22(31)16-9-10-20-17(11-16)14-28-30-21(20)27-13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H,27,30)(H,29,31)
InChIKeyDWEOSIJJJAOWSP-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.51
Rot. Bonds5

About 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide

1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (PubChem CID 24947399) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.

Molecular Properties

Compound Name1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
PubChem CID24947399
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nncc2c1
InChIInChI=1S/C23H17F3N4O/c24-23(25,26)18-7-4-8-19(12-18)29-22(31)16-9-10-20-17(11-16)14-28-30-21(20)27-13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H,27,30)(H,29,31)
InChIKeyDWEOSIJJJAOWSP-UHFFFAOYSA-N
XLogP5.51
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The IUPAC name of 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (CID 24947399) is 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.
What is the SMILES notation for 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The canonical SMILES for 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nncc2c1.
What is the InChIKey of 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The InChIKey is DWEOSIJJJAOWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c24-23(25,26)18-7-4-8-19(12-18)29-22(31)16-9-10-20-17(11-16)14-28-30-21(20)27-13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H,27,30)(H,29,31).
What are the key properties of 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is sourced from PubChem (CID 24947399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).