2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide

C20H24BrF3N4O2 — CID 162732106

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide
SMILESCC(C)c1nn(CC(=O)N[C@@H]2CCCN(CC(F)(F)F)C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C20H24BrF3N4O2/c1-12(2)18-16-8-13(21)5-6-15(16)19(30)28(26-18)10-17(29)25-14-4-3-7-27(9-14)11-20(22,23)24/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3,(H,25,29)/t14-/m1/s1
InChIKeyHICOXDIZOWCBSO-CQSZACIVSA-N
MW489.34 g/mol
LogP3.43
Rot. Bonds5

About 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide (PubChem CID 162732106) has the molecular formula C20H24BrF3N4O2 and a molecular weight of 489.34 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide
PubChem CID162732106
Molecular FormulaC20H24BrF3N4O2
Molecular Weight489.34 g/mol
Exact Mass488.10
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide
SMILESCC(C)c1nn(CC(=O)N[C@@H]2CCCN(CC(F)(F)F)C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C20H24BrF3N4O2/c1-12(2)18-16-8-13(21)5-6-15(16)19(30)28(26-18)10-17(29)25-14-4-3-7-27(9-14)11-20(22,23)24/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3,(H,25,29)/t14-/m1/s1
InChIKeyHICOXDIZOWCBSO-CQSZACIVSA-N
XLogP3.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide (CID 162732106) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide is CC(C)c1nn(CC(=O)N[C@@H]2CCCN(CC(F)(F)F)C2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide?
The InChIKey is HICOXDIZOWCBSO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24BrF3N4O2/c1-12(2)18-16-8-13(21)5-6-15(16)19(30)28(26-18)10-17(29)25-14-4-3-7-27(9-14)11-20(22,23)24/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3,(H,25,29)/t14-/m1/s1.
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide has a molecular weight of 489.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 162732106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).