2-[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]benzonitrile

C25H23F3N6O2S — CID 90984656

About 2-[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]benzonitrile

2-[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]benzonitrile (PubChem CID 90984656) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is 2-[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]benzonitrile.

Molecular Properties

• Compound Name: 2-[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]benzonitrile
• PubChem CID: 90984656
• Molecular Formula: C25H23F3N6O2S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-[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]benzonitrile
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=CC(c4ccccc4C#N)ON3)cs2)CC1
• InChI: InChI=1S/C25H23F3N6O2S/c1-15-10-22(25(26,27)28)31-34(15)13-23(35)33-8-6-16(7-9-33)24-30-20(14-37-24)19-11-21(36-32-19)18-5-3-2-4-17(18)12-29/h2-5,10-11,14,16,21,32H,6-9,13H2,1H3
• InChIKey: XRMAKDMEKRBKBU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[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]benzonitrile?

The IUPAC name of 2-[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]benzonitrile (CID 90984656) is 2-[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]benzonitrile.

What is the SMILES notation for 2-[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]benzonitrile?

The canonical SMILES for 2-[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]benzonitrile is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=CC(c4ccccc4C#N)ON3)cs2)CC1.

What is the InChIKey of 2-[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]benzonitrile?

The InChIKey is XRMAKDMEKRBKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c1-15-10-22(25(26,27)28)31-34(15)13-23(35)33-8-6-16(7-9-33)24-30-20(14-37-24)19-11-21(36-32-19)18-5-3-2-4-17(18)12-29/h2-5,10-11,14,16,21,32H,6-9,13H2,1H3.

What are the key properties of 2-[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]benzonitrile?

2-[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]benzonitrile has a molecular weight of 528.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]benzonitrile is sourced from PubChem (CID 90984656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).