[3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C18H26F3N5O — CID 171493249

About [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 171493249) has the molecular formula C18H26F3N5O and a molecular weight of 385.43 g/mol. Its IUPAC name is [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 171493249
• Molecular Formula: C18H26F3N5O
• Molecular Weight: 385.43 g/mol
• Exact Mass: 385.21
• IUPAC Name: [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: CCC(C)(C)C1(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CNC1
• InChI: InChI=1S/C18H26F3N5O/c1-4-16(2,3)17(11-22-12-17)14(27)25-5-7-26(8-6-25)15-23-9-13(10-24-15)18(19,20)21/h9-10,22H,4-8,11-12H2,1-3H3
• InChIKey: SKSSWMICXKCUGO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.43
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 171493249) is [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CCC(C)(C)C1(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CNC1.

What is the InChIKey of [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is SKSSWMICXKCUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O/c1-4-16(2,3)17(11-22-12-17)14(27)25-5-7-26(8-6-25)15-23-9-13(10-24-15)18(19,20)21/h9-10,22H,4-8,11-12H2,1-3H3.

What are the key properties of [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

[3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 385.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 171493249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).