2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid

C24H13F6N3O2 — CID 118577213

About 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid

2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577213) has the molecular formula C24H13F6N3O2 and a molecular weight of 489.38 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
• PubChem CID: 118577213
• Molecular Formula: C24H13F6N3O2
• Molecular Weight: 489.38 g/mol
• Exact Mass: 489.09
• IUPAC Name: 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
• SMILES: O=C(O)c1ccccc1-c1ccccc1-c1nc(-c2ccc(C(F)(F)F)nc2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C24H13F6N3O2/c25-23(26,27)19-10-9-13(12-31-19)18-11-20(24(28,29)30)33-21(32-18)16-7-3-1-5-14(16)15-6-2-4-8-17(15)22(34)35/h1-12H,(H,34,35)
• InChIKey: CTXCAJYLCXKTMC-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.38
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?

The IUPAC name of 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid (CID 118577213) is 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid.

What is the SMILES notation for 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?

The canonical SMILES for 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1-c1nc(-c2ccc(C(F)(F)F)nc2)cc(C(F)(F)F)n1.

What is the InChIKey of 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?

The InChIKey is CTXCAJYLCXKTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F6N3O2/c25-23(26,27)19-10-9-13(12-31-19)18-11-20(24(28,29)30)33-21(32-18)16-7-3-1-5-14(16)15-6-2-4-8-17(15)22(34)35/h1-12H,(H,34,35).

What are the key properties of 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid?

2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 489.38 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).