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

C22H20F3N5O3 — CID 42637500

IUPACtert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3cc(F)cc(F)c3F)c3ccccc23)n1
InChIInChI=1S/C22H20F3N5O3/c1-22(2,3)32-21(31)26-10-17-27-20(33-29-17)19-14-6-4-5-7-16(14)30(28-19)11-12-8-13(23)9-15(24)18(12)25/h4-9H,10-11H2,1-3H3,(H,26,31)
InChIKeyOFERJHSZSKKEEL-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.58
Rot. Bonds5

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

tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (PubChem CID 42637500) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
PubChem CID42637500
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Nametert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3cc(F)cc(F)c3F)c3ccccc23)n1
InChIInChI=1S/C22H20F3N5O3/c1-22(2,3)32-21(31)26-10-17-27-20(33-29-17)19-14-6-4-5-7-16(14)30(28-19)11-12-8-13(23)9-15(24)18(12)25/h4-9H,10-11H2,1-3H3,(H,26,31)
InChIKeyOFERJHSZSKKEEL-UHFFFAOYSA-N
XLogP4.58
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (CID 42637500) is tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3cc(F)cc(F)c3F)c3ccccc23)n1.
What is the InChIKey of tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The InChIKey is OFERJHSZSKKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-22(2,3)32-21(31)26-10-17-27-20(33-29-17)19-14-6-4-5-7-16(14)30(28-19)11-12-8-13(23)9-15(24)18(12)25/h4-9H,10-11H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate has a molecular weight of 459.43 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[1-[(2,3,5-trifluorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is sourced from PubChem (CID 42637500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).