5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid

C25H15F6NO5 — CID 58347063

About 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid

5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid (PubChem CID 58347063) has the molecular formula C25H15F6NO5 and a molecular weight of 523.39 g/mol. Its IUPAC name is 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid
• PubChem CID: 58347063
• Molecular Formula: C25H15F6NO5
• Molecular Weight: 523.39 g/mol
• Exact Mass: 523.09
• IUPAC Name: 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid
• SMILES: O=C(O)c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1F
• InChI: InChI=1S/C25H15F6NO5/c26-17-5-1-12(9-15(17)22(34)35)21-16(24(27,28)29)4-3-14(32-21)11-20(33)23(7-8-23)13-2-6-18-19(10-13)37-25(30,31)36-18/h1-6,9-10H,7-8,11H2,(H,34,35)
• InChIKey: MURDTAKFABZQPY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid?

The IUPAC name of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid (CID 58347063) is 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid is O=C(O)c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1F.

What is the InChIKey of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid?

The InChIKey is MURDTAKFABZQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6NO5/c26-17-5-1-12(9-15(17)22(34)35)21-16(24(27,28)29)4-3-14(32-21)11-20(33)23(7-8-23)13-2-6-18-19(10-13)37-25(30,31)36-18/h1-6,9-10H,7-8,11H2,(H,34,35).

What are the key properties of 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid?

5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 523.39 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 58347063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).