3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one

C16H21F3N6O — CID 133305583

About 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one

3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one (PubChem CID 133305583) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one
• PubChem CID: 133305583
• Molecular Formula: C16H21F3N6O
• Molecular Weight: 370.38 g/mol
• Exact Mass: 370.17
• IUPAC Name: 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1
• InChI: InChI=1S/C16H21F3N6O/c1-10(2)7-14(26)24-5-3-11(4-6-24)22-13-8-12(16(17,18)19)23-15-20-9-21-25(13)15/h8-11,22H,3-7H2,1-2H3
• InChIKey: RDMYALGZNZWXNM-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.38
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one (CID 133305583) is 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1.

What is the InChIKey of 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one?

The InChIKey is RDMYALGZNZWXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-10(2)7-14(26)24-5-3-11(4-6-24)22-13-8-12(16(17,18)19)23-15-20-9-21-25(13)15/h8-11,22H,3-7H2,1-2H3.

What are the key properties of 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one?

3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 370.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 133305583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).