2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide

C19H22BrF2N3O2 — CID 170368428

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide
SMILESCC(C)c1nn(CC(=O)NC2CCCC(F)(F)C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C19H22BrF2N3O2/c1-11(2)17-15-8-12(20)5-6-14(15)18(27)25(24-17)10-16(26)23-13-4-3-7-19(21,22)9-13/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,26)
InChIKeyUXZRCNKJVYSGJD-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.98
Rot. Bonds4

About 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide (PubChem CID 170368428) has the molecular formula C19H22BrF2N3O2 and a molecular weight of 442.30 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide
PubChem CID170368428
Molecular FormulaC19H22BrF2N3O2
Molecular Weight442.30 g/mol
Exact Mass441.09
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide
SMILESCC(C)c1nn(CC(=O)NC2CCCC(F)(F)C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C19H22BrF2N3O2/c1-11(2)17-15-8-12(20)5-6-14(15)18(27)25(24-17)10-16(26)23-13-4-3-7-19(21,22)9-13/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,26)
InChIKeyUXZRCNKJVYSGJD-UHFFFAOYSA-N
XLogP3.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(3,3-difluorocyclohexyl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide (CID 170368428) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide is CC(C)c1nn(CC(=O)NC2CCCC(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-(3,3-difluorocyclohexyl)acetamide?
The InChIKey is UXZRCNKJVYSGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF2N3O2/c1-11(2)17-15-8-12(20)5-6-14(15)18(27)25(24-17)10-16(26)23-13-4-3-7-19(21,22)9-13/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,26).
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide has a molecular weight of 442.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,3-difluorocyclohexyl)acetamide is sourced from PubChem (CID 170368428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).