N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

C21H24F3N5O2 — CID 27673080

About N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 27673080) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
• PubChem CID: 27673080
• Molecular Formula: C21H24F3N5O2
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.19
• IUPAC Name: N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
• SMILES: Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cc(C(C)(C)C)ccc1O
• InChI: InChI=1S/C21H24F3N5O2/c1-11-14(12(2)29-19(25-11)27-18(28-29)21(22,23)24)7-9-17(31)26-15-10-13(20(3,4)5)6-8-16(15)30/h6,8,10,30H,7,9H2,1-5H3,(H,26,31)
• InChIKey: YDSNDAUPDIMOPA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 92.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 27673080) is N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cc(C(C)(C)C)ccc1O.

What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

The InChIKey is YDSNDAUPDIMOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-11-14(12(2)29-19(25-11)27-18(28-29)21(22,23)24)7-9-17(31)26-15-10-13(20(3,4)5)6-8-16(15)30/h6,8,10,30H,7,9H2,1-5H3,(H,26,31).

What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?

N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 435.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 27673080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).