[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone

C21H23F2N5O — CID 118471061

About [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 118471061) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
• PubChem CID: 118471061
• Molecular Formula: C21H23F2N5O
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.19
• IUPAC Name: [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
• SMILES: Cc1cc(C2CN(C(=O)c3ccc(C(C)C)cc3)CC(F)(F)C2)n2ncnc2n1
• InChI: InChI=1S/C21H23F2N5O/c1-13(2)15-4-6-16(7-5-15)19(29)27-10-17(9-21(22,23)11-27)18-8-14(3)26-20-24-12-25-28(18)20/h4-8,12-13,17H,9-11H2,1-3H3
• InChIKey: QMBXEYNROMSNHA-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 63.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone?

The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 118471061) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone.

What is the SMILES notation for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone?

The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone is Cc1cc(C2CN(C(=O)c3ccc(C(C)C)cc3)CC(F)(F)C2)n2ncnc2n1.

What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone?

The InChIKey is QMBXEYNROMSNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c1-13(2)15-4-6-16(7-5-15)19(29)27-10-17(9-21(22,23)11-27)18-8-14(3)26-20-24-12-25-28(18)20/h4-8,12-13,17H,9-11H2,1-3H3.

What are the key properties of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone?

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 399.45 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 118471061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).