tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

C35H31F4N3O5 — CID 159365849

About tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (PubChem CID 159365849) has the molecular formula C35H31F4N3O5 and a molecular weight of 649.64 g/mol. Its IUPAC name is tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
• PubChem CID: 159365849
• Molecular Formula: C35H31F4N3O5
• Molecular Weight: 649.64 g/mol
• Exact Mass: 649.22
• IUPAC Name: tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
• SMILES: Cc1nc2cc(F)c(CC(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)OC(C)(C)C)cc4)CCC5)c3)cc2o1
• InChI: InChI=1S/C35H31F4N3O5/c1-19-40-27-18-26(36)22(17-30(27)45-19)16-28(43)21-7-5-8-23(15-21)42-31-25(32(41-42)35(37,38)39)9-6-10-29(31)46-24-13-11-20(12-14-24)33(44)47-34(2,3)4/h5,7-8,11-15,17-18,29H,6,9-10,16H2,1-4H3
• InChIKey: LJCSHXYIYWXKHK-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 96.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.64
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

The IUPAC name of tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (CID 159365849) is tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.

What is the SMILES notation for tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

The canonical SMILES for tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is Cc1nc2cc(F)c(CC(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)OC(C)(C)C)cc4)CCC5)c3)cc2o1.

What is the InChIKey of tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

The InChIKey is LJCSHXYIYWXKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N3O5/c1-19-40-27-18-26(36)22(17-30(27)45-19)16-28(43)21-7-5-8-23(15-21)42-31-25(32(41-42)35(37,38)39)9-6-10-29(31)46-24-13-11-20(12-14-24)33(44)47-34(2,3)4/h5,7-8,11-15,17-18,29H,6,9-10,16H2,1-4H3.

What are the key properties of tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate has a molecular weight of 649.64 g/mol, XLogP of 8.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[3-[2-(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)acetyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is sourced from PubChem (CID 159365849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).