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

C24H18F3N3O3 — CID 3443199

IUPAC3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H18F3N3O3/c1-2-33-18-13-11-17(12-14-18)30-23(32)20-6-4-3-5-19(20)21(29-30)22(31)28-16-9-7-15(8-10-16)24(25,26)27/h3-14H,2H2,1H3,(H,28,31)
InChIKeyIWKKPYSNOHSSKM-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.06
Rot. Bonds5

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

3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide (PubChem CID 3443199) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
PubChem CID3443199
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Name3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H18F3N3O3/c1-2-33-18-13-11-17(12-14-18)30-23(32)20-6-4-3-5-19(20)21(29-30)22(31)28-16-9-7-15(8-10-16)24(25,26)27/h3-14H,2H2,1H3,(H,28,31)
InChIKeyIWKKPYSNOHSSKM-UHFFFAOYSA-N
XLogP5.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,3-bis(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970771
3-(4-ethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3282398
N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 7914088
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 29298199
butyl-[2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]ethyl]-ethylazanium
CID 3497730
3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970826
3-(3,5-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 15992156
3-(4-chlorophenyl)-4-oxo-N-phenylphthalazine-1-carboxamide
CID 2805931
N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 4811491
3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide
CID 4230036

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide (CID 3443199) is 3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide is CCOc1ccc(-n2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
The InChIKey is IWKKPYSNOHSSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c1-2-33-18-13-11-17(12-14-18)30-23(32)20-6-4-3-5-19(20)21(29-30)22(31)28-16-9-7-15(8-10-16)24(25,26)27/h3-14H,2H2,1H3,(H,28,31).
What are the key properties of 3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide?
3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide is sourced from PubChem (CID 3443199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).