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

C20H21F2N5O2 — CID 118471641

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

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone (PubChem CID 118471641) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 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-methoxy-2-methylphenyl)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-methoxy-2-methylphenyl)methanone
• PubChem CID: 118471641
• Molecular Formula: C20H21F2N5O2
• Molecular Weight: 401.42 g/mol
• Exact Mass: 401.17
• IUPAC Name: [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
• SMILES: COc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)c(C)c1
• InChI: InChI=1S/C20H21F2N5O2/c1-12-6-15(29-3)4-5-16(12)18(28)26-9-14(8-20(21,22)10-26)17-7-13(2)25-19-23-11-24-27(17)19/h4-7,11,14H,8-10H2,1-3H3
• InChIKey: NFOMWUZHSGQSDX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 72.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.42
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxy-2-methylphenyl)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-methoxy-2-methylphenyl)methanone (CID 118471641) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)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-methoxy-2-methylphenyl)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-methoxy-2-methylphenyl)methanone is COc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)c(C)c1.

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-methoxy-2-methylphenyl)methanone?

The InChIKey is NFOMWUZHSGQSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-12-6-15(29-3)4-5-16(12)18(28)26-9-14(8-20(21,22)10-26)17-7-13(2)25-19-23-11-24-27(17)19/h4-7,11,14H,8-10H2,1-3H3.

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-methoxy-2-methylphenyl)methanone?

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone has a molecular weight of 401.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 118471641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).