3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide

C26H16F6N6O2 — CID 87237333

About 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide

3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide (PubChem CID 87237333) has the molecular formula C26H16F6N6O2 and a molecular weight of 558.44 g/mol. Its IUPAC name is 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide
• PubChem CID: 87237333
• Molecular Formula: C26H16F6N6O2
• Molecular Weight: 558.44 g/mol
• Exact Mass: 558.12
• IUPAC Name: 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide
• SMILES: N#Cc1cccc(C(=O)Nc2cccc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)c1
• InChI: InChI=1S/C26H16F6N6O2/c27-25(28,29)14-40-24-37-21(36-23(38-24)35-20-9-3-7-18(12-20)26(30,31)32)16-5-2-8-19(11-16)34-22(39)17-6-1-4-15(10-17)13-33/h1-12H,14H2,(H,34,39)(H,35,36,37,38)
• InChIKey: GQROGFWYJRNMIA-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide?

The IUPAC name of 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide (CID 87237333) is 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide.

What is the SMILES notation for 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide?

The canonical SMILES for 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide is N#Cc1cccc(C(=O)Nc2cccc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)c1.

What is the InChIKey of 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide?

The InChIKey is GQROGFWYJRNMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N6O2/c27-25(28,29)14-40-24-37-21(36-23(38-24)35-20-9-3-7-18(12-20)26(30,31)32)16-5-2-8-19(11-16)34-22(39)17-6-1-4-15(10-17)13-33/h1-12H,14H2,(H,34,39)(H,35,36,37,38).

What are the key properties of 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide?

3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide has a molecular weight of 558.44 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 87237333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).