2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide

C27H26F3N5O3 — CID 178132256

About 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide

2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 178132256) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 178132256
• Molecular Formula: C27H26F3N5O3
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
• SMILES: COC1(C(F)(F)F)CC(c2ccc(-c3nc4n(CC(=O)Nc5ccc(C)cc5)c(C)cc(=O)n4n3)cc2)C1
• InChI: InChI=1S/C27H26F3N5O3/c1-16-4-10-21(11-5-16)31-22(36)15-34-17(2)12-23(37)35-25(34)32-24(33-35)19-8-6-18(7-9-19)20-13-26(14-20,38-3)27(28,29)30/h4-12,20H,13-15H2,1-3H3,(H,31,36)
• InChIKey: HMPWQCDYKISSTO-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (CID 178132256) is 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is COC1(C(F)(F)F)CC(c2ccc(-c3nc4n(CC(=O)Nc5ccc(C)cc5)c(C)cc(=O)n4n3)cc2)C1.

What is the InChIKey of 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is HMPWQCDYKISSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-16-4-10-21(11-5-16)31-22(36)15-34-17(2)12-23(37)35-25(34)32-24(33-35)19-8-6-18(7-9-19)20-13-26(14-20,38-3)27(28,29)30/h4-12,20H,13-15H2,1-3H3,(H,31,36).

What are the key properties of 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?

2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 525.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 178132256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).