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

C26H22F6N6O3S — CID 58039521

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

N-[3-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanesulfonamide (PubChem CID 58039521) has the molecular formula C26H22F6N6O3S and a molecular weight of 612.56 g/mol. Its IUPAC name is N-[3-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanesulfonamide
• PubChem CID: 58039521
• Molecular Formula: C26H22F6N6O3S
• Molecular Weight: 612.56 g/mol
• Exact Mass: 612.14
• IUPAC Name: N-[3-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(-c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)c1
• InChI: InChI=1S/C26H22F6N6O3S/c1-42(39,40)38-21-10-3-7-18(12-21)17-6-2-5-16(11-17)14-33-22-35-23(37-24(36-22)41-15-25(27,28)29)34-20-9-4-8-19(13-20)26(30,31)32/h2-13,38H,14-15H2,1H3,(H2,33,34,35,36,37)
• InChIKey: JGUZXLPKOITGQW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanesulfonamide (CID 58039521) is N-[3-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[3-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)c1.

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

The InChIKey is JGUZXLPKOITGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N6O3S/c1-42(39,40)38-21-10-3-7-18(12-21)17-6-2-5-16(11-17)14-33-22-35-23(37-24(36-22)41-15-25(27,28)29)34-20-9-4-8-19(13-20)26(30,31)32/h2-13,38H,14-15H2,1H3,(H2,33,34,35,36,37).

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

N-[3-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanesulfonamide has a molecular weight of 612.56 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58039521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).