azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone

C32H30F6N6O2 — CID 58039322

About azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone

azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone (PubChem CID 58039322) has the molecular formula C32H30F6N6O2 and a molecular weight of 644.62 g/mol. Its IUPAC name is azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone
• PubChem CID: 58039322
• Molecular Formula: C32H30F6N6O2
• Molecular Weight: 644.62 g/mol
• Exact Mass: 644.23
• IUPAC Name: azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone
• SMILES: O=C(c1ccc(-c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)cc1)N1CCCCCC1
• InChI: InChI=1S/C32H30F6N6O2/c33-31(34,35)20-46-30-42-28(41-29(43-30)40-26-7-5-6-25(18-26)32(36,37)38)39-19-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27(45)44-16-3-1-2-4-17-44/h5-15,18H,1-4,16-17,19-20H2,(H2,39,40,41,42,43)
• InChIKey: DQGKPHCWIJNNCX-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.62
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone?

The IUPAC name of azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone (CID 58039322) is azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone.

What is the SMILES notation for azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone?

The canonical SMILES for azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone is O=C(c1ccc(-c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)cc1)N1CCCCCC1.

What is the InChIKey of azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone?

The InChIKey is DQGKPHCWIJNNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N6O2/c33-31(34,35)20-46-30-42-28(41-29(43-30)40-26-7-5-6-25(18-26)32(36,37)38)39-19-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27(45)44-16-3-1-2-4-17-44/h5-15,18H,1-4,16-17,19-20H2,(H2,39,40,41,42,43).

What are the key properties of azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone?

azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone has a molecular weight of 644.62 g/mol, XLogP of 7.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone is sourced from PubChem (CID 58039322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).