(2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid

C31H32ClF3N5O6S+ — CID 173048256

About (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid

(2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid (PubChem CID 173048256) has the molecular formula C31H32ClF3N5O6S+ and a molecular weight of 695.14 g/mol. Its IUPAC name is (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid
• PubChem CID: 173048256
• Molecular Formula: C31H32ClF3N5O6S+
• Molecular Weight: 695.14 g/mol
• Exact Mass: 694.17
• IUPAC Name: (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid
• SMILES: CC(C)(C)[N+]1(C(=O)O)CCN(C(=O)Cn2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)C[C@@H]1CO
• InChI: InChI=1S/C31H31ClF3N5O6S/c1-30(2,3)40(29(45)46)9-8-38(14-21(40)16-41)25(42)15-39-27(43)26(47-28(39)44)22(17-5-7-24-19(10-17)13-36-37-24)11-18-4-6-20(32)12-23(18)31(33,34)35/h4-7,10,12-13,21,41H,8-9,11,14-16H2,1-3H3,(H-,36,37,43,45,46)/p+1/t21-,40?/m1/s1
• InChIKey: MXALRLLOHOXDBE-UKOKLZMDSA-O
• XLogP: 3.19
• TPSA: 144.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.14
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid?

The IUPAC name of (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid (CID 173048256) is (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid.

What is the SMILES notation for (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid?

The canonical SMILES for (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CCN(C(=O)Cn2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)C[C@@H]1CO.

What is the InChIKey of (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid?

The InChIKey is MXALRLLOHOXDBE-UKOKLZMDSA-O. The full InChI is InChI=1S/C31H31ClF3N5O6S/c1-30(2,3)40(29(45)46)9-8-38(14-21(40)16-41)25(42)15-39-27(43)26(47-28(39)44)22(17-5-7-24-19(10-17)13-36-37-24)11-18-4-6-20(32)12-23(18)31(33,34)35/h4-7,10,12-13,21,41H,8-9,11,14-16H2,1-3H3,(H-,36,37,43,45,46)/p+1/t21-,40?/m1/s1.

What are the key properties of (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid?

(2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid has a molecular weight of 695.14 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-tert-butyl-4-[2-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]-2-(hydroxymethyl)piperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 173048256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).