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

C24H14F6N2O5 — CID 16679035

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid (PubChem CID 16679035) has the molecular formula C24H14F6N2O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid
• PubChem CID: 16679035
• Molecular Formula: C24H14F6N2O5
• Molecular Weight: 524.37 g/mol
• Exact Mass: 524.08
• IUPAC Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid
• SMILES: O=C(O)c1cc(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)c1
• InChI: InChI=1S/C24H14F6N2O5/c25-14-8-11(7-12(9-14)20(33)34)19-15(23(26,27)28)2-4-18(31-19)32-21(35)22(5-6-22)13-1-3-16-17(10-13)37-24(29,30)36-16/h1-4,7-10H,5-6H2,(H,33,34)(H,31,32,35)
• InChIKey: LMRXIAYDVRJAQU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.37
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid (CID 16679035) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid.

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

The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)c1.

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

The InChIKey is LMRXIAYDVRJAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6N2O5/c25-14-8-11(7-12(9-14)20(33)34)19-15(23(26,27)28)2-4-18(31-19)32-21(35)22(5-6-22)13-1-3-16-17(10-13)37-24(29,30)36-16/h1-4,7-10H,5-6H2,(H,33,34)(H,31,32,35).

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid has a molecular weight of 524.37 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid is sourced from PubChem (CID 16679035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).