(2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid

C25H19F6N5O3S — CID 123156963

About (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid

(2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid (PubChem CID 123156963) has the molecular formula C25H19F6N5O3S and a molecular weight of 583.51 g/mol. Its IUPAC name is (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid
• PubChem CID: 123156963
• Molecular Formula: C25H19F6N5O3S
• Molecular Weight: 583.51 g/mol
• Exact Mass: 583.11
• IUPAC Name: (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid
• SMILES: O=C(O)[C@H]1CNCCN1c1nc(O)c(C(=Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1
• InChI: InChI=1S/C25H19F6N5O3S/c26-24(27,28)15-3-1-13(17(9-15)25(29,30)31)8-16(12-2-4-18-14(7-12)10-33-35-18)20-21(37)34-23(40-20)36-6-5-32-11-19(36)22(38)39/h1-4,7-10,19,32,37H,5-6,11H2,(H,33,35)(H,38,39)/t19-/m1/s1
• InChIKey: MPMKEDVCOFWSJP-LJQANCHMSA-N
• XLogP: 5.21
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
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 (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid?

The IUPAC name of (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid (CID 123156963) is (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid is O=C(O)[C@H]1CNCCN1c1nc(O)c(C(=Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1.

What is the InChIKey of (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid?

The InChIKey is MPMKEDVCOFWSJP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H19F6N5O3S/c26-24(27,28)15-3-1-13(17(9-15)25(29,30)31)8-16(12-2-4-18-14(7-12)10-33-35-18)20-21(37)34-23(40-20)36-6-5-32-11-19(36)22(38)39/h1-4,7-10,19,32,37H,5-6,11H2,(H,33,35)(H,38,39)/t19-/m1/s1.

What are the key properties of (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid?

(2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid has a molecular weight of 583.51 g/mol, XLogP of 5.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 123156963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).