tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate

C23H22F3N5O4 — CID 42637000

IUPACtert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3cccc(OC(F)(F)F)c3)c3ccccc23)n1
InChIInChI=1S/C23H22F3N5O4/c1-22(2,3)34-21(32)27-12-18-28-20(35-30-18)19-16-9-4-5-10-17(16)31(29-19)13-14-7-6-8-15(11-14)33-23(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,32)
InChIKeyNVJBHXFZOKEESU-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate

tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (PubChem CID 42637000) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
PubChem CID42637000
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Nametert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3cccc(OC(F)(F)F)c3)c3ccccc23)n1
InChIInChI=1S/C23H22F3N5O4/c1-22(2,3)34-21(32)27-12-18-28-20(35-30-18)19-16-9-4-5-10-17(16)31(29-19)13-14-7-6-8-15(11-14)33-23(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,32)
InChIKeyNVJBHXFZOKEESU-UHFFFAOYSA-N
XLogP5.06
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (CID 42637000) is tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3cccc(OC(F)(F)F)c3)c3ccccc23)n1.
What is the InChIKey of tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The InChIKey is NVJBHXFZOKEESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-22(2,3)34-21(32)27-12-18-28-20(35-30-18)19-16-9-4-5-10-17(16)31(29-19)13-14-7-6-8-15(11-14)33-23(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate has a molecular weight of 489.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is sourced from PubChem (CID 42637000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).