[2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate

C25H16F3N3O4S — CID 88910771

IUPAC[2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(-c3ccccc3)c3ccc(OCc4ccc(OC(F)(F)F)cc4)cc32)n1
InChIInChI=1S/C25H16F3N3O4S/c26-25(27,28)35-18-8-6-16(7-9-18)13-33-19-10-11-20-21(12-19)31(24-29-22(14-36-24)34-15-32)30-23(20)17-4-2-1-3-5-17/h1-12,14-15H,13H2
InChIKeyXCCVHDDODKEMOR-UHFFFAOYSA-N
MW511.48 g/mol
LogP6.16
Rot. Bonds8

About [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate

[2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 88910771) has the molecular formula C25H16F3N3O4S and a molecular weight of 511.48 g/mol. Its IUPAC name is [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate
PubChem CID88910771
Molecular FormulaC25H16F3N3O4S
Molecular Weight511.48 g/mol
Exact Mass511.08
IUPAC Name[2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(-c3ccccc3)c3ccc(OCc4ccc(OC(F)(F)F)cc4)cc32)n1
InChIInChI=1S/C25H16F3N3O4S/c26-25(27,28)35-18-8-6-16(7-9-18)13-33-19-10-11-20-21(12-19)31(24-29-22(14-36-24)34-15-32)30-23(20)17-4-2-1-3-5-17/h1-12,14-15H,13H2
InChIKeyXCCVHDDODKEMOR-UHFFFAOYSA-N
XLogP6.16
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate (CID 88910771) is [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate is O=COc1csc(-n2nc(-c3ccccc3)c3ccc(OCc4ccc(OC(F)(F)F)cc4)cc32)n1.
What is the InChIKey of [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is XCCVHDDODKEMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O4S/c26-25(27,28)35-18-8-6-16(7-9-18)13-33-19-10-11-20-21(12-19)31(24-29-22(14-36-24)34-15-32)30-23(20)17-4-2-1-3-5-17/h1-12,14-15H,13H2.
What are the key properties of [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate?
[2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 511.48 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-phenyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]indazol-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 88910771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).