ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate

C27H24ClF3N4O3S — CID 123159631

About ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 123159631) has the molecular formula C27H24ClF3N4O3S and a molecular weight of 577.03 g/mol. Its IUPAC name is ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate
• PubChem CID: 123159631
• Molecular Formula: C27H24ClF3N4O3S
• Molecular Weight: 577.03 g/mol
• Exact Mass: 576.12
• IUPAC Name: ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1
• InChI: InChI=1S/C27H24ClF3N4O3S/c1-2-38-25(37)15-7-9-35(10-8-15)26-33-24(36)23(39-26)20(16-4-6-22-18(11-16)14-32-34-22)12-17-3-5-19(28)13-21(17)27(29,30)31/h3-6,11-15,36H,2,7-10H2,1H3,(H,32,34)
• InChIKey: UGPAAKBRGUEYLB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.03
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 123159631) is ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1.

What is the InChIKey of ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The InChIKey is UGPAAKBRGUEYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3S/c1-2-38-25(37)15-7-9-35(10-8-15)26-33-24(36)23(39-26)20(16-4-6-22-18(11-16)14-32-34-22)12-17-3-5-19(28)13-21(17)27(29,30)31/h3-6,11-15,36H,2,7-10H2,1H3,(H,32,34).

What are the key properties of ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate?

ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 577.03 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 123159631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).