4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid

C29H20F5N3O6 — CID 155051121

About 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid

4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid (PubChem CID 155051121) has the molecular formula C29H20F5N3O6 and a molecular weight of 601.48 g/mol. Its IUPAC name is 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid
• PubChem CID: 155051121
• Molecular Formula: C29H20F5N3O6
• Molecular Weight: 601.48 g/mol
• Exact Mass: 601.13
• IUPAC Name: 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid
• SMILES: CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(Oc2ccc(C(=O)O)cc2)CC3)c1)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C29H20F5N3O6/c1-36(17-7-11-21-23(14-17)43-29(33,34)42-21)26(38)16-3-2-4-18(13-16)37-24-20(25(35-37)28(30,31)32)10-12-22(24)41-19-8-5-15(6-9-19)27(39)40/h2-9,11,13-14,22H,10,12H2,1H3,(H,39,40)
• InChIKey: WKLFTYZOUMNGSW-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid?

The IUPAC name of 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid (CID 155051121) is 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(Oc2ccc(C(=O)O)cc2)CC3)c1)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid?

The InChIKey is WKLFTYZOUMNGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F5N3O6/c1-36(17-7-11-21-23(14-17)43-29(33,34)42-21)26(38)16-3-2-4-18(13-16)37-24-20(25(35-37)28(30,31)32)10-12-22(24)41-19-8-5-15(6-9-19)27(39)40/h2-9,11,13-14,22H,10,12H2,1H3,(H,39,40).

What are the key properties of 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid?

4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid has a molecular weight of 601.48 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid is sourced from PubChem (CID 155051121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).