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

C31H31F6N5O4S — CID 123550182

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

tert-butyl (2S)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 123550182) has the molecular formula C31H31F6N5O4S and a molecular weight of 683.68 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate
• PubChem CID: 123550182
• Molecular Formula: C31H31F6N5O4S
• Molecular Weight: 683.68 g/mol
• Exact Mass: 683.20
• IUPAC Name: tert-butyl (2S)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate
• SMILES: COC[C@@H]1CN(c2nc(O)c(C(=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H31F6N5O4S/c1-29(2,3)46-28(44)42-10-9-41(15-21(42)16-45-4)27-39-26(43)25(47-27)22(17-6-8-24-19(11-17)14-38-40-24)12-18-5-7-20(30(32,33)34)13-23(18)31(35,36)37/h5-8,11-14,21,43H,9-10,15-16H2,1-4H3,(H,38,40)/t21-/m0/s1
• InChIKey: WTAXJGCSXUFHSD-NRFANRHFSA-N
• XLogP: 7.42
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.68
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
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-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate (CID 123550182) is tert-butyl (2S)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate is COC[C@@H]1CN(c2nc(O)c(C(=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is WTAXJGCSXUFHSD-NRFANRHFSA-N. The full InChI is InChI=1S/C31H31F6N5O4S/c1-29(2,3)46-28(44)42-10-9-41(15-21(42)16-45-4)27-39-26(43)25(47-27)22(17-6-8-24-19(11-17)14-38-40-24)12-18-5-7-20(30(32,33)34)13-23(18)31(35,36)37/h5-8,11-14,21,43H,9-10,15-16H2,1-4H3,(H,38,40)/t21-/m0/s1.

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

tert-butyl (2S)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 683.68 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 123550182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).