[3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane

C20H21BrF3N5O2 — CID 144952129

About [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane

[3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane (PubChem CID 144952129) has the molecular formula C20H21BrF3N5O2 and a molecular weight of 500.32 g/mol. Its IUPAC name is [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane.

Molecular Properties

• Compound Name: [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane
• PubChem CID: 144952129
• Molecular Formula: C20H21BrF3N5O2
• Molecular Weight: 500.32 g/mol
• Exact Mass: 499.08
• IUPAC Name: [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane
• SMILES: CC.Cc1cc(C2CN(C(=O)c3cc(Br)cc(C(F)(F)F)c3)CCO2)n2ncnc2n1
• InChI: InChI=1S/C18H15BrF3N5O2.C2H6/c1-10-4-14(27-17(25-10)23-9-24-27)15-8-26(2-3-29-15)16(28)11-5-12(18(20,21)22)7-13(19)6-11;1-2/h4-7,9,15H,2-3,8H2,1H3;1-2H3
• InChIKey: NOSQAKPWLCOBEZ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 72.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.32
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane?

The IUPAC name of [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane (CID 144952129) is [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane.

What is the SMILES notation for [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane?

The canonical SMILES for [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane is CC.Cc1cc(C2CN(C(=O)c3cc(Br)cc(C(F)(F)F)c3)CCO2)n2ncnc2n1.

What is the InChIKey of [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane?

The InChIKey is NOSQAKPWLCOBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N5O2.C2H6/c1-10-4-14(27-17(25-10)23-9-24-27)15-8-26(2-3-29-15)16(28)11-5-12(18(20,21)22)7-13(19)6-11;1-2/h4-7,9,15H,2-3,8H2,1H3;1-2H3.

What are the key properties of [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane?

[3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane has a molecular weight of 500.32 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-5-(trifluoromethyl)phenyl]-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone;ethane is sourced from PubChem (CID 144952129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).