4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide

C22H21F3N4O3 — CID 46551291

IUPAC4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H21F3N4O3/c1-13(2)29-21(32)17-6-4-3-5-16(17)18(28-29)20(31)27-12-11-26-19(30)14-7-9-15(10-8-14)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyLMFXLMVZRNBMBA-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.16
Rot. Bonds6

About 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide

4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide (PubChem CID 46551291) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide
PubChem CID46551291
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H21F3N4O3/c1-13(2)29-21(32)17-6-4-3-5-16(17)18(28-29)20(31)27-12-11-26-19(30)14-7-9-15(10-8-14)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyLMFXLMVZRNBMBA-UHFFFAOYSA-N
XLogP3.16
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
N-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]naphthalene-2-carboxamide
CID 55581098
N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78811230
N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 35767608
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86980964
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55546186
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide (CID 46551291) is 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide is CC(C)n1nc(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide?
The InChIKey is LMFXLMVZRNBMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-13(2)29-21(32)17-6-4-3-5-16(17)18(28-29)20(31)27-12-11-26-19(30)14-7-9-15(10-8-14)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide?
4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 46551291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).