3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide

C29H26F3N5O3 — CID 20880934

About 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide

3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide (PubChem CID 20880934) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
• PubChem CID: 20880934
• Molecular Formula: C29H26F3N5O3
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.20
• IUPAC Name: 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
• SMILES: Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCOc4cccc(C(F)(F)F)c4)nnc23)cc1
• InChI: InChI=1S/C29H26F3N5O3/c1-19-9-11-20(12-10-19)18-36-27(39)23-7-2-3-8-24(23)37-25(34-35-28(36)37)13-14-26(38)33-15-16-40-22-6-4-5-21(17-22)29(30,31)32/h2-12,17H,13-16,18H2,1H3,(H,33,38)
• InChIKey: ALJZXZXVZLYFJX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?

The IUPAC name of 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide (CID 20880934) is 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide.

What is the SMILES notation for 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?

The canonical SMILES for 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide is Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCOc4cccc(C(F)(F)F)c4)nnc23)cc1.

What is the InChIKey of 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?

The InChIKey is ALJZXZXVZLYFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-19-9-11-20(12-10-19)18-36-27(39)23-7-2-3-8-24(23)37-25(34-35-28(36)37)13-14-26(38)33-15-16-40-22-6-4-5-21(17-22)29(30,31)32/h2-12,17H,13-16,18H2,1H3,(H,33,38).

What are the key properties of 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?

3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide has a molecular weight of 549.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide is sourced from PubChem (CID 20880934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).