2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C20H14F5N3O3 — CID 118307646

About 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307646) has the molecular formula C20H14F5N3O3 and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• PubChem CID: 118307646
• Molecular Formula: C20H14F5N3O3
• Molecular Weight: 439.34 g/mol
• Exact Mass: 439.10
• IUPAC Name: 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)O)c2OC(F)F)c1
• InChI: InChI=1S/C20H14F5N3O3/c1-10-7-11(13-3-2-4-14(17(29)30)16(13)31-18(21)22)9-12(8-10)27-19-26-6-5-15(28-19)20(23,24)25/h2-9,18H,1H3,(H,29,30)(H,26,27,28)
• InChIKey: NSIVPOBHBGDZFK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.34
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The IUPAC name of 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307646) is 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

What is the SMILES notation for 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The canonical SMILES for 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)O)c2OC(F)F)c1.

What is the InChIKey of 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The InChIKey is NSIVPOBHBGDZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O3/c1-10-7-11(13-3-2-4-14(17(29)30)16(13)31-18(21)22)9-12(8-10)27-19-26-6-5-15(28-19)20(23,24)25/h2-9,18H,1H3,(H,29,30)(H,26,27,28).

What are the key properties of 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 439.34 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethoxy)-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).