tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

C29H29ClF3N5O4S — CID 123682084

About tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 123682084) has the molecular formula C29H29ClF3N5O4S and a molecular weight of 636.10 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
• PubChem CID: 123682084
• Molecular Formula: C29H29ClF3N5O4S
• Molecular Weight: 636.10 g/mol
• Exact Mass: 635.16
• IUPAC Name: tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C[C@H]1CO
• InChI: InChI=1S/C29H29ClF3N5O4S/c1-28(2,3)42-27(41)38-9-8-37(14-20(38)15-39)26-35-25(40)24(43-26)21(16-5-7-23-18(10-16)13-34-36-23)11-17-4-6-19(30)12-22(17)29(31,32)33/h4-7,10-13,20,39-40H,8-9,14-15H2,1-3H3,(H,34,36)/t20-/m0/s1
• InChIKey: DZVLOUXARFQQOS-FQEVSTJZSA-N
• XLogP: 6.40
• TPSA: 114.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.10
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (CID 123682084) is tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C[C@H]1CO.

What is the InChIKey of tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?

The InChIKey is DZVLOUXARFQQOS-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H29ClF3N5O4S/c1-28(2,3)42-27(41)38-9-8-37(14-20(38)15-39)26-35-25(40)24(43-26)21(16-5-7-23-18(10-16)13-34-36-23)11-17-4-6-19(30)12-22(17)29(31,32)33/h4-7,10-13,20,39-40H,8-9,14-15H2,1-3H3,(H,34,36)/t20-/m0/s1.

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

tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 636.10 g/mol, XLogP of 6.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 123682084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).