[2-chloro-6-[[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 90101852

About [2-chloro-6-[[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-[[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 90101852) has the molecular formula C26H22ClF3N6O5S and a molecular weight of 623.01 g/mol. Its IUPAC name is [2-chloro-6-[[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-[[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: 90101852
• Molecular Formula: C26H22ClF3N6O5S
• Molecular Weight: 623.01 g/mol
• Exact Mass: 622.10
• IUPAC Name: [2-chloro-6-[[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(N(C(=O)c2cccc(Cl)c2OC(=O)c2ccno2)c2cscn2)CC1
• InChI: InChI=1S/C26H22ClF3N6O5S/c1-15-11-20(26(28,29)30)33-35(15)12-22(37)34-9-6-16(7-10-34)36(21-13-42-14-31-21)24(38)17-3-2-4-18(27)23(17)40-25(39)19-5-8-32-41-19/h2-5,8,11,13-14,16H,6-7,9-10,12H2,1H3
• InChIKey: XFPXNKLZBNPYLF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.01
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
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-[[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-[[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 90101852) is [2-chloro-6-[[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-[[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-[[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(N(C(=O)c2cccc(Cl)c2OC(=O)c2ccno2)c2cscn2)CC1.

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

What are the key properties of [2-chloro-6-[[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-[[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 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[[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 90101852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).