2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one

C21H22F3N5OS — CID 110239052

About 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one

2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 110239052) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 110239052
• Molecular Formula: C21H22F3N5OS
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.15
• IUPAC Name: 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
• SMILES: CC(Cn1cccn1)C(=O)N1CCCC(c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1
• InChI: InChI=1S/C21H22F3N5OS/c1-14(12-29-9-4-7-25-29)20(30)28-8-2-5-15(13-28)19-26-16(17-6-3-10-31-17)11-18(27-19)21(22,23)24/h3-4,6-7,9-11,14-15H,2,5,8,12-13H2,1H3
• InChIKey: WSCXDIWYGUZDNW-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one (CID 110239052) is 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one is CC(Cn1cccn1)C(=O)N1CCCC(c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1.

What is the InChIKey of 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one?

The InChIKey is WSCXDIWYGUZDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-14(12-29-9-4-7-25-29)20(30)28-8-2-5-15(13-28)19-26-16(17-6-3-10-31-17)11-18(27-19)21(22,23)24/h3-4,6-7,9-11,14-15H,2,5,8,12-13H2,1H3.

What are the key properties of 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one?

2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 449.50 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110239052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).