3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide

C23H16F3N3O3 — CID 4252977

IUPAC3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H16F3N3O3/c1-32-17-11-9-16(10-12-17)29-22(31)19-8-3-2-7-18(19)20(28-29)21(30)27-15-6-4-5-14(13-15)23(24,25)26/h2-13H,1H3,(H,27,30)
InChIKeyVAHCBVWOKVMTJG-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.67
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide

3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide (PubChem CID 4252977) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
PubChem CID4252977
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC Name3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H16F3N3O3/c1-32-17-11-9-16(10-12-17)29-22(31)19-8-3-2-7-18(19)20(28-29)21(30)27-15-6-4-5-14(13-15)23(24,25)26/h2-13H,1H3,(H,27,30)
InChIKeyVAHCBVWOKVMTJG-UHFFFAOYSA-N
XLogP4.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide (CID 4252977) is 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
The InChIKey is VAHCBVWOKVMTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c1-32-17-11-9-16(10-12-17)29-22(31)19-8-3-2-7-18(19)20(28-29)21(30)27-15-6-4-5-14(13-15)23(24,25)26/h2-13H,1H3,(H,27,30).
What are the key properties of 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide is sourced from PubChem (CID 4252977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).