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

C24H23ClF3N5O4S — CID 71547041

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

[2-chloro-6-[[4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 71547041) has the molecular formula C24H23ClF3N5O4S and a molecular weight of 569.99 g/mol. Its IUPAC name is [2-chloro-6-[[4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-chloro-6-[[4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
• PubChem CID: 71547041
• Molecular Formula: C24H23ClF3N5O4S
• Molecular Weight: 569.99 g/mol
• Exact Mass: 569.11
• IUPAC Name: [2-chloro-6-[[4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1c(Cl)cccc1C(=O)Nc1nc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)cs1
• InChI: InChI=1S/C24H23ClF3N5O4S/c1-13-10-19(24(26,27)28)31-33(13)11-20(35)32-8-6-15(7-9-32)18-12-38-23(29-18)30-22(36)16-4-3-5-17(25)21(16)37-14(2)34/h3-5,10,12,15H,6-9,11H2,1-2H3,(H,29,30,36)
• InChIKey: WYGFFHFIYIZJNV-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.99
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-chloro-6-[[4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (CID 71547041) is [2-chloro-6-[[4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.

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

The canonical SMILES for [2-chloro-6-[[4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1c(Cl)cccc1C(=O)Nc1nc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)cs1.

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

The InChIKey is WYGFFHFIYIZJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4S/c1-13-10-19(24(26,27)28)31-33(13)11-20(35)32-8-6-15(7-9-32)18-12-38-23(29-18)30-22(36)16-4-3-5-17(25)21(16)37-14(2)34/h3-5,10,12,15H,6-9,11H2,1-2H3,(H,29,30,36).

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

[2-chloro-6-[[4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 569.99 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[[4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 71547041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).