tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate

C27H33F3N4O3 — CID 58559066

About tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate

tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 58559066) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate
• PubChem CID: 58559066
• Molecular Formula: C27H33F3N4O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.25
• IUPAC Name: tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate
• SMILES: CCn1nc(-c2nc(-c3ccc(CCC(=O)OC(C)(C)C)c(C(F)(F)F)c3)no2)c2c1CC(C)(C)CC2
• InChI: InChI=1S/C27H33F3N4O3/c1-7-34-20-15-26(5,6)13-12-18(20)22(32-34)24-31-23(33-37-24)17-9-8-16(19(14-17)27(28,29)30)10-11-21(35)36-25(2,3)4/h8-9,14H,7,10-13,15H2,1-6H3
• InChIKey: RIIWWSOZEVOPHU-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate?

The IUPAC name of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate (CID 58559066) is tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate is CCn1nc(-c2nc(-c3ccc(CCC(=O)OC(C)(C)C)c(C(F)(F)F)c3)no2)c2c1CC(C)(C)CC2.

What is the InChIKey of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate?

The InChIKey is RIIWWSOZEVOPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-7-34-20-15-26(5,6)13-12-18(20)22(32-34)24-31-23(33-37-24)17-9-8-16(19(14-17)27(28,29)30)10-11-21(35)36-25(2,3)4/h8-9,14H,7,10-13,15H2,1-6H3.

What are the key properties of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate?

tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 518.58 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 58559066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).