3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

C25H18F6N4O3S — CID 57469119

About 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (PubChem CID 57469119) has the molecular formula C25H18F6N4O3S and a molecular weight of 568.50 g/mol. Its IUPAC name is 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
• PubChem CID: 57469119
• Molecular Formula: C25H18F6N4O3S
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.10
• IUPAC Name: 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
• SMILES: CCOc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4cccc(S(N)(=O)=O)c4)c3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C25H18F6N4O3S/c1-2-38-21-12-15(6-7-18(21)24(26,27)28)20-13-22(25(29,30)31)35-23(34-20)16-8-9-33-19(11-16)14-4-3-5-17(10-14)39(32,36)37/h3-13H,2H2,1H3,(H2,32,36,37)
• InChIKey: FCXXEPZBISNZFW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 108.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (CID 57469119) is 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.

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

The canonical SMILES for 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is CCOc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4cccc(S(N)(=O)=O)c4)c3)n2)ccc1C(F)(F)F.

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

The InChIKey is FCXXEPZBISNZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N4O3S/c1-2-38-21-12-15(6-7-18(21)24(26,27)28)20-13-22(25(29,30)31)35-23(34-20)16-8-9-33-19(11-16)14-4-3-5-17(10-14)39(32,36)37/h3-13H,2H2,1H3,(H2,32,36,37).

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

3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 568.50 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 57469119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).