N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

C19H19F6N3O3 — CID 162364313

IUPACN-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)NC2CC(O)(C(F)(F)F)C2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H19F6N3O3/c1-9(2)15-13-5-10(18(20,21)22)3-4-12(13)16(30)28(27-15)8-14(29)26-11-6-17(31,7-11)19(23,24)25/h3-5,9,11,31H,6-8H2,1-2H3,(H,26,29)
InChIKeyQXSKBENTUNLNCV-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.11
Rot. Bonds4

About N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (PubChem CID 162364313) has the molecular formula C19H19F6N3O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
PubChem CID162364313
Molecular FormulaC19H19F6N3O3
Molecular Weight451.37 g/mol
Exact Mass451.13
IUPAC NameN-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)NC2CC(O)(C(F)(F)F)C2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H19F6N3O3/c1-9(2)15-13-5-10(18(20,21)22)3-4-12(13)16(30)28(27-15)8-14(29)26-11-6-17(31,7-11)19(23,24)25/h3-5,9,11,31H,6-8H2,1-2H3,(H,26,29)
InChIKeyQXSKBENTUNLNCV-UHFFFAOYSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363709
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-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363968
2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]-N-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
CID 162364299
N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 166874718
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
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
N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363740

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The IUPAC name of N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (CID 162364313) is N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.
What is the SMILES notation for N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The canonical SMILES for N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is CC(C)c1nn(CC(=O)NC2CC(O)(C(F)(F)F)C2)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The InChIKey is QXSKBENTUNLNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N3O3/c1-9(2)15-13-5-10(18(20,21)22)3-4-12(13)16(30)28(27-15)8-14(29)26-11-6-17(31,7-11)19(23,24)25/h3-5,9,11,31H,6-8H2,1-2H3,(H,26,29).
What are the key properties of N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide has a molecular weight of 451.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 162364313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).