3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid

C23H15F8N3O3 — CID 135150670

About 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid

3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid (PubChem CID 135150670) has the molecular formula C23H15F8N3O3 and a molecular weight of 533.38 g/mol. Its IUPAC name is 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid
• PubChem CID: 135150670
• Molecular Formula: C23H15F8N3O3
• Molecular Weight: 533.38 g/mol
• Exact Mass: 533.10
• IUPAC Name: 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid
• SMILES: O=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc(F)c1-c1cnn(CC(F)(F)F)c1
• InChI: InChI=1S/C23H15F8N3O3/c24-16-5-12(23(29,30)31)1-2-15(16)21(3-4-21)20(37)33-13-6-14(19(35)36)18(17(25)7-13)11-8-32-34(9-11)10-22(26,27)28/h1-2,5-9H,3-4,10H2,(H,33,37)(H,35,36)
• InChIKey: MYENEHRGYYAYPW-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid?

The IUPAC name of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid (CID 135150670) is 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid?

The canonical SMILES for 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid is O=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc(F)c1-c1cnn(CC(F)(F)F)c1.

What is the InChIKey of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid?

The InChIKey is MYENEHRGYYAYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F8N3O3/c24-16-5-12(23(29,30)31)1-2-15(16)21(3-4-21)20(37)33-13-6-14(19(35)36)18(17(25)7-13)11-8-32-34(9-11)10-22(26,27)28/h1-2,5-9H,3-4,10H2,(H,33,37)(H,35,36).

What are the key properties of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid?

3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid has a molecular weight of 533.38 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 135150670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).