ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate

C26H21F3N4O3S — CID 59316771

IUPACethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ncc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C26H21F3N4O3S/c1-2-35-22(34)9-6-12-33-20-11-10-17(13-18(20)15-30-33)24-31-25(36-32-24)21-14-19(16-7-4-3-5-8-16)23(37-21)26(27,28)29/h3-5,7-8,10-11,13-15H,2,6,9,12H2,1H3
InChIKeyBJQGGRYZQQQRHY-UHFFFAOYSA-N
MW526.54 g/mol
LogP6.84
Rot. Bonds8

About ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate

ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate (PubChem CID 59316771) has the molecular formula C26H21F3N4O3S and a molecular weight of 526.54 g/mol. Its IUPAC name is ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
PubChem CID59316771
Molecular FormulaC26H21F3N4O3S
Molecular Weight526.54 g/mol
Exact Mass526.13
IUPAC Nameethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ncc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C26H21F3N4O3S/c1-2-35-22(34)9-6-12-33-20-11-10-17(13-18(20)15-30-33)24-31-25(36-32-24)21-14-19(16-7-4-3-5-8-16)23(37-21)26(27,28)29/h3-5,7-8,10-11,13-15H,2,6,9,12H2,1H3
InChIKeyBJQGGRYZQQQRHY-UHFFFAOYSA-N
XLogP6.84
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate (CID 59316771) is ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate is CCOC(=O)CCCn1ncc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.
What is the InChIKey of ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
The InChIKey is BJQGGRYZQQQRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3S/c1-2-35-22(34)9-6-12-33-20-11-10-17(13-18(20)15-30-33)24-31-25(36-32-24)21-14-19(16-7-4-3-5-8-16)23(37-21)26(27,28)29/h3-5,7-8,10-11,13-15H,2,6,9,12H2,1H3.
What are the key properties of ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate?
ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate has a molecular weight of 526.54 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate is sourced from PubChem (CID 59316771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).