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

C25H20F4N4O3S — CID 123136909

IUPAC1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(O)c(C(=Cc3ccc(F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1
InChIInChI=1S/C25H20F4N4O3S/c26-17-3-1-15(19(11-17)25(27,28)29)10-18(14-2-4-20-16(9-14)12-30-32-20)21-22(34)31-24(37-21)33-7-5-13(6-8-33)23(35)36/h1-4,9-13,34H,5-8H2,(H,30,32)(H,35,36)
InChIKeyLQEUYXBMWPKOTR-UHFFFAOYSA-N
MW532.52 g/mol
LogP5.77
Rot. Bonds5

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

1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 123136909) has the molecular formula C25H20F4N4O3S and a molecular weight of 532.52 g/mol. Its IUPAC name is 1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID123136909
Molecular FormulaC25H20F4N4O3S
Molecular Weight532.52 g/mol
Exact Mass532.12
IUPAC Name1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(O)c(C(=Cc3ccc(F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1
InChIInChI=1S/C25H20F4N4O3S/c26-17-3-1-15(19(11-17)25(27,28)29)10-18(14-2-4-20-16(9-14)12-30-32-20)21-22(34)31-24(37-21)33-7-5-13(6-8-33)23(35)36/h1-4,9-13,34H,5-8H2,(H,30,32)(H,35,36)
InChIKeyLQEUYXBMWPKOTR-UHFFFAOYSA-N
XLogP5.77
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 123136909) is 1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(O)c(C(=Cc3ccc(F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1.
What is the InChIKey of 1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is LQEUYXBMWPKOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3S/c26-17-3-1-15(19(11-17)25(27,28)29)10-18(14-2-4-20-16(9-14)12-30-32-20)21-22(34)31-24(37-21)33-7-5-13(6-8-33)23(35)36/h1-4,9-13,34H,5-8H2,(H,30,32)(H,35,36).
What are the key properties of 1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 532.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123136909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).