3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C28H23F3N4O3 — CID 70888936

IUPAC3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC1OC(CCCn2ncc3cc(-c4noc(-c5ccc(-c6ccccc6)c(C(F)(F)F)c5)n4)ccc32)O1
InChIInChI=1S/C28H23F3N4O3/c1-17-36-25(37-17)8-5-13-35-24-12-10-19(14-21(24)16-32-35)26-33-27(38-34-26)20-9-11-22(18-6-3-2-4-7-18)23(15-20)28(29,30)31/h2-4,6-7,9-12,14-17,25H,5,8,13H2,1H3
InChIKeyXKNJUARVEUDVES-UHFFFAOYSA-N
MW520.51 g/mol
LogP6.94
Rot. Bonds7

About 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 70888936) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID70888936
Molecular FormulaC28H23F3N4O3
Molecular Weight520.51 g/mol
Exact Mass520.17
IUPAC Name3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC1OC(CCCn2ncc3cc(-c4noc(-c5ccc(-c6ccccc6)c(C(F)(F)F)c5)n4)ccc32)O1
InChIInChI=1S/C28H23F3N4O3/c1-17-36-25(37-17)8-5-13-35-24-12-10-19(14-21(24)16-32-35)26-33-27(38-34-26)20-9-11-22(18-6-3-2-4-7-18)23(15-20)28(29,30)31/h2-4,6-7,9-12,14-17,25H,5,8,13H2,1H3
InChIKeyXKNJUARVEUDVES-UHFFFAOYSA-N
XLogP6.94
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 70888936) is 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CC1OC(CCCn2ncc3cc(-c4noc(-c5ccc(-c6ccccc6)c(C(F)(F)F)c5)n4)ccc32)O1.
What is the InChIKey of 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is XKNJUARVEUDVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-17-36-25(37-17)8-5-13-35-24-12-10-19(14-21(24)16-32-35)26-33-27(38-34-26)20-9-11-22(18-6-3-2-4-7-18)23(15-20)28(29,30)31/h2-4,6-7,9-12,14-17,25H,5,8,13H2,1H3.
What are the key properties of 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 520.51 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]indazol-5-yl]-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 70888936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).