ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

C32H26F5N3O6 — CID 142428849

About ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (PubChem CID 142428849) has the molecular formula C32H26F5N3O6 and a molecular weight of 643.57 g/mol. Its IUPAC name is ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
• PubChem CID: 142428849
• Molecular Formula: C32H26F5N3O6
• Molecular Weight: 643.57 g/mol
• Exact Mass: 643.17
• IUPAC Name: ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
• SMILES: CCOC(=O)c1cccc(O[C@H]2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)N(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)c1
• InChI: InChI=1S/C32H26F5N3O6/c1-3-43-30(42)19-8-5-10-22(16-19)44-25-12-6-11-23-27(25)40(38-28(23)31(33,34)35)21-9-4-7-18(15-21)29(41)39(2)20-13-14-24-26(17-20)46-32(36,37)45-24/h4-5,7-10,13-17,25H,3,6,11-12H2,1-2H3/t25-/m0/s1
• InChIKey: CQUAGXWNVVUFIV-VWLOTQADSA-N
• XLogP: 7.12
• TPSA: 92.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

The IUPAC name of ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (CID 142428849) is ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.

What is the SMILES notation for ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

The canonical SMILES for ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is CCOC(=O)c1cccc(O[C@H]2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)N(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)c1.

What is the InChIKey of ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

The InChIKey is CQUAGXWNVVUFIV-VWLOTQADSA-N. The full InChI is InChI=1S/C32H26F5N3O6/c1-3-43-30(42)19-8-5-10-22(16-19)44-25-12-6-11-23-27(25)40(38-28(23)31(33,34)35)21-9-4-7-18(15-21)29(41)39(2)20-13-14-24-26(17-20)46-32(36,37)45-24/h4-5,7-10,13-17,25H,3,6,11-12H2,1-2H3/t25-/m0/s1.

What are the key properties of ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate has a molecular weight of 643.57 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is sourced from PubChem (CID 142428849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).