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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Related Compounds

4-(4-p-Tolylamino-phthalazin-1-yl)-benzamide
CID 1416020
4-(4-(m-Tolylamino)phthalazin-1-yl)benzamide
CID 1416247
Mlkl-IN-2
CID 7593182
N-Cyclopropyl-3-(1-(4-morpholinyl)-6-phthalazinyl)benzamide
CID 25129831
3-naphthalen-2-yl-N-pyridazin-3-ylbenzamide
CID 102129226
4-({4-[4-(diethylcarbamoyl)phenyl]phthalazin-1-yl}amino)-N,N-dimethylbenzamide
CID 1387594
US11702418, Example 10-3
CID 156527073
4-[4-[4-(Methylcarbamoyl)anilino]phthalazin-1-yl]benzamide
CID 1418252
4-[4-(benzylamino)phthalazin-1-yl]-N,N-dimethylbenzamide
CID 2896280
4-(4-(3-Tert-butylphenylamino)phthalazin-1-yl)benzamide
CID 5298697
4-(4-(4-tert-butylphenylamino)phthalazin-1-yl)-N-methylbenzamide
CID 44402866
N,N-diethyl-4-(4-{[4-(methylcarbamoyl)phenyl]amino}phthalazin-1-yl)benzamide
CID 1386060

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).