2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide

C22H30F3N3O2 — CID 162364304

IUPAC2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide
SMILESCC1CCC(NC=O)CC1.CCn1nc(C(C)C)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C14H15F3N2O.C8H15NO/c1-4-19-13(20)10-6-5-9(14(15,16)17)7-11(10)12(18-19)8(2)3;1-7-2-4-8(5-3-7)9-6-10/h5-8H,4H2,1-3H3;6-8H,2-5H2,1H3,(H,9,10)
InChIKeyNGFYLWURTQEVJL-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.87
Rot. Bonds4

About 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide

2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide (PubChem CID 162364304) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide.

Molecular Properties

Compound Name2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide
PubChem CID162364304
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide
SMILESCC1CCC(NC=O)CC1.CCn1nc(C(C)C)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C14H15F3N2O.C8H15NO/c1-4-19-13(20)10-6-5-9(14(15,16)17)7-11(10)12(18-19)8(2)3;1-7-2-4-8(5-3-7)9-6-10/h5-8H,4H2,1-3H3;6-8H,2-5H2,1H3,(H,9,10)
InChIKeyNGFYLWURTQEVJL-UHFFFAOYSA-N
XLogP4.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxycyclohexyl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363900
N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363968
N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364313
N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 166874718
N-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363709
2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]-N-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
CID 162364299
2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one
CID 166874652
N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364146
N-[6-(difluoromethyl)pyridazin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364192
2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]acetic acid
CID 162364096
N-(3-methylbenzimidazol-5-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364067
N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364314

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide?
The IUPAC name of 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide (CID 162364304) is 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide.
What is the SMILES notation for 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide?
The canonical SMILES for 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide is CC1CCC(NC=O)CC1.CCn1nc(C(C)C)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide?
The InChIKey is NGFYLWURTQEVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O.C8H15NO/c1-4-19-13(20)10-6-5-9(14(15,16)17)7-11(10)12(18-19)8(2)3;1-7-2-4-8(5-3-7)9-6-10/h5-8H,4H2,1-3H3;6-8H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide?
2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide has a molecular weight of 425.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide is sourced from PubChem (CID 162364304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).