methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate

C27H24ClF3N4O4S — CID 123250797

IUPACmethyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate
SMILESCOC(=O)COC1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1
InChIInChI=1S/C27H24ClF3N4O4S/c1-38-23(36)14-39-19-6-8-35(9-7-19)26-33-25(37)24(40-26)20(15-3-5-22-17(10-15)13-32-34-22)11-16-2-4-18(28)12-21(16)27(29,30)31/h2-5,10-13,19,37H,6-9,14H2,1H3,(H,32,34)
InChIKeyAABWMJKPJZDBFI-UHFFFAOYSA-N
MW593.03 g/mol
LogP6.14
Rot. Bonds7

About methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate

methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate (PubChem CID 123250797) has the molecular formula C27H24ClF3N4O4S and a molecular weight of 593.03 g/mol. Its IUPAC name is methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate
PubChem CID123250797
Molecular FormulaC27H24ClF3N4O4S
Molecular Weight593.03 g/mol
Exact Mass592.12
IUPAC Namemethyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate
SMILESCOC(=O)COC1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1
InChIInChI=1S/C27H24ClF3N4O4S/c1-38-23(36)14-39-19-6-8-35(9-7-19)26-33-25(37)24(40-26)20(15-3-5-22-17(10-15)13-32-34-22)11-16-2-4-18(28)12-21(16)27(29,30)31/h2-5,10-13,19,37H,6-9,14H2,1H3,(H,32,34)
InChIKeyAABWMJKPJZDBFI-UHFFFAOYSA-N
XLogP6.14
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.03
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate?
The IUPAC name of methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate (CID 123250797) is methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate is COC(=O)COC1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1.
What is the InChIKey of methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate?
The InChIKey is AABWMJKPJZDBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O4S/c1-38-23(36)14-39-19-6-8-35(9-7-19)26-33-25(37)24(40-26)20(15-3-5-22-17(10-15)13-32-34-22)11-16-2-4-18(28)12-21(16)27(29,30)31/h2-5,10-13,19,37H,6-9,14H2,1H3,(H,32,34).
What are the key properties of methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate?
methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate has a molecular weight of 593.03 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 123250797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).