tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

C34H31F4N3O6 — CID 155051103

IUPACtert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC2CCCc3c(C(F)F)nn(-c4cccc(C(=O)NCc5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1
InChIInChI=1S/C34H31F4N3O6/c1-33(2,3)47-32(43)20-11-13-23(14-12-20)44-26-9-5-8-24-28(30(35)36)40-41(29(24)26)22-7-4-6-21(17-22)31(42)39-18-19-10-15-25-27(16-19)46-34(37,38)45-25/h4,6-7,10-17,26,30H,5,8-9,18H2,1-3H3,(H,39,42)
InChIKeyQHMQPSKECFDKSU-UHFFFAOYSA-N
MW653.63 g/mol
LogP7.47
Rot. Bonds8

About tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (PubChem CID 155051103) has the molecular formula C34H31F4N3O6 and a molecular weight of 653.63 g/mol. Its IUPAC name is tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
PubChem CID155051103
Molecular FormulaC34H31F4N3O6
Molecular Weight653.63 g/mol
Exact Mass653.21
IUPAC Nametert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC2CCCc3c(C(F)F)nn(-c4cccc(C(=O)NCc5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1
InChIInChI=1S/C34H31F4N3O6/c1-33(2,3)47-32(43)20-11-13-23(14-12-20)44-26-9-5-8-24-28(30(35)36)40-41(29(24)26)22-7-4-6-21(17-22)31(42)39-18-19-10-15-25-27(16-19)46-34(37,38)45-25/h4,6-7,10-17,26,30H,5,8-9,18H2,1-3H3,(H,39,42)
InChIKeyQHMQPSKECFDKSU-UHFFFAOYSA-N
XLogP7.47
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.63
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?
The IUPAC name of tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (CID 155051103) is tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.
What is the SMILES notation for tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?
The canonical SMILES for tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is CC(C)(C)OC(=O)c1ccc(OC2CCCc3c(C(F)F)nn(-c4cccc(C(=O)NCc5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1.
What is the InChIKey of tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?
The InChIKey is QHMQPSKECFDKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N3O6/c1-33(2,3)47-32(43)20-11-13-23(14-12-20)44-26-9-5-8-24-28(30(35)36)40-41(29(24)26)22-7-4-6-21(17-22)31(42)39-18-19-10-15-25-27(16-19)46-34(37,38)45-25/h4,6-7,10-17,26,30H,5,8-9,18H2,1-3H3,(H,39,42).
What are the key properties of tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?
tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate has a molecular weight of 653.63 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is sourced from PubChem (CID 155051103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).