N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide

C26H27F3N6O3S — CID 91575393

About N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide

N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide (PubChem CID 91575393) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide
• PubChem CID: 91575393
• Molecular Formula: C26H27F3N6O3S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide
• SMILES: CC(=O)N(c1ccccc1)C1C=C(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)NO1
• InChI: InChI=1S/C26H27F3N6O3S/c1-16-12-22(26(27,28)29)31-34(16)14-23(37)33-10-8-18(9-11-33)25-30-21(15-39-25)20-13-24(38-32-20)35(17(2)36)19-6-4-3-5-7-19/h3-7,12-13,15,18,24,32H,8-11,14H2,1-2H3
• InChIKey: GRQFOFWJSRTLOC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide?

The IUPAC name of N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide (CID 91575393) is N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide.

What is the SMILES notation for N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide?

The canonical SMILES for N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)C1C=C(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)NO1.

What is the InChIKey of N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide?

The InChIKey is GRQFOFWJSRTLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-16-12-22(26(27,28)29)31-34(16)14-23(37)33-10-8-18(9-11-33)25-30-21(15-39-25)20-13-24(38-32-20)35(17(2)36)19-6-4-3-5-7-19/h3-7,12-13,15,18,24,32H,8-11,14H2,1-2H3.

What are the key properties of N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide?

N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide has a molecular weight of 560.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,2-oxazol-5-yl]-N-phenylacetamide is sourced from PubChem (CID 91575393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).