3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide

C22H22F3N3O3 — CID 55803155

IUPAC3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCCOc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C22H22F3N3O3/c1-14(2)13-28-21(30)18-9-4-3-8-17(18)19(27-28)20(29)26-10-11-31-16-7-5-6-15(12-16)22(23,24)25/h3-9,12,14H,10-11,13H2,1-2H3,(H,26,29)
InChIKeyMGJYAGLXEXDSFC-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.88
Rot. Bonds7

About 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide (PubChem CID 55803155) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide
PubChem CID55803155
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCCOc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C22H22F3N3O3/c1-14(2)13-28-21(30)18-9-4-3-8-17(18)19(27-28)20(29)26-10-11-31-16-7-5-6-15(12-16)22(23,24)25/h3-9,12,14H,10-11,13H2,1-2H3,(H,26,29)
InChIKeyMGJYAGLXEXDSFC-UHFFFAOYSA-N
XLogP3.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.88
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

3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
2-(6-oxopyridazin-1-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 121079751
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
CID 119253300
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
3-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-4-oxophthalazine-1-carboxamide
CID 26710366
3,5-dimethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350054
N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 9470547

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide (CID 55803155) is 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NCCOc2cccc(C(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide?
The InChIKey is MGJYAGLXEXDSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-14(2)13-28-21(30)18-9-4-3-8-17(18)19(27-28)20(29)26-10-11-31-16-7-5-6-15(12-16)22(23,24)25/h3-9,12,14H,10-11,13H2,1-2H3,(H,26,29).
What are the key properties of 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide?
3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 55803155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).