4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide

C21H20F3N3O3 — CID 7957140

IUPAC4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H20F3N3O3/c1-2-3-6-13-27-20(29)17-8-5-4-7-16(17)18(26-27)19(28)25-14-9-11-15(12-10-14)30-21(22,23)24/h4-5,7-12H,2-3,6,13H2,1H3,(H,25,28)
InChIKeyITWWANFULKADLO-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.74
Rot. Bonds7

About 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide

4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide (PubChem CID 7957140) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
PubChem CID7957140
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H20F3N3O3/c1-2-3-6-13-27-20(29)17-8-5-4-7-16(17)18(26-27)19(28)25-14-9-11-15(12-10-14)30-21(22,23)24/h4-5,7-12H,2-3,6,13H2,1H3,(H,25,28)
InChIKeyITWWANFULKADLO-UHFFFAOYSA-N
XLogP4.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55548029
N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4963988
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884
3-butyl-N-[4-(dimethylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 8698562
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55378702
N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 8502691
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2679207
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide (CID 7957140) is 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide?
The InChIKey is ITWWANFULKADLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-2-3-6-13-27-20(29)17-8-5-4-7-16(17)18(26-27)19(28)25-14-9-11-15(12-10-14)30-21(22,23)24/h4-5,7-12H,2-3,6,13H2,1H3,(H,25,28).
What are the key properties of 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide?
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide is sourced from PubChem (CID 7957140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).