[2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate

C26H22ClF3N6O5S — CID 90101851

About [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate

[2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate (PubChem CID 90101851) has the molecular formula C26H22ClF3N6O5S and a molecular weight of 623.01 g/mol. Its IUPAC name is [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate
• PubChem CID: 90101851
• Molecular Formula: C26H22ClF3N6O5S
• Molecular Weight: 623.01 g/mol
• Exact Mass: 622.10
• IUPAC Name: [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)c3cccc(Cl)c3OC(=O)c3ccno3)cs2)CC1
• InChI: InChI=1S/C26H22ClF3N6O5S/c1-14-11-19(26(28,29)30)34-36(14)12-21(37)35-9-6-15(7-10-35)24-33-20(13-42-24)32-23(38)16-3-2-4-17(27)22(16)40-25(39)18-5-8-31-41-18/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,32,38)
• InChIKey: FNXNGMPMRXMECV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 132.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.01
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate?

The IUPAC name of [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate (CID 90101851) is [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate.

What is the SMILES notation for [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate?

The canonical SMILES for [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)c3cccc(Cl)c3OC(=O)c3ccno3)cs2)CC1.

What is the InChIKey of [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate?

The InChIKey is FNXNGMPMRXMECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O5S/c1-14-11-19(26(28,29)30)34-36(14)12-21(37)35-9-6-15(7-10-35)24-33-20(13-42-24)32-23(38)16-3-2-4-17(27)22(16)40-25(39)18-5-8-31-41-18/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,32,38).

What are the key properties of [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate?

[2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate has a molecular weight of 623.01 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] 1,2-oxazole-5-carboxylate is sourced from PubChem (CID 90101851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).