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

C26H19ClF6N6O2 — CID 58039865

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

2-chloro-N-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]benzamide (PubChem CID 58039865) has the molecular formula C26H19ClF6N6O2 and a molecular weight of 596.92 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]benzamide
• PubChem CID: 58039865
• Molecular Formula: C26H19ClF6N6O2
• Molecular Weight: 596.92 g/mol
• Exact Mass: 596.12
• IUPAC Name: 2-chloro-N-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(CNc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)cc1)c1ccccc1Cl
• InChI: InChI=1S/C26H19ClF6N6O2/c27-20-7-2-1-6-19(20)21(40)35-17-10-8-15(9-11-17)13-34-22-37-23(39-24(38-22)41-14-25(28,29)30)36-18-5-3-4-16(12-18)26(31,32)33/h1-12H,13-14H2,(H,35,40)(H2,34,36,37,38,39)
• InChIKey: JWTPEPUCGXAXAG-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.92
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]benzamide (CID 58039865) is 2-chloro-N-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]benzamide is O=C(Nc1ccc(CNc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)cc1)c1ccccc1Cl.

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

The InChIKey is JWTPEPUCGXAXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF6N6O2/c27-20-7-2-1-6-19(20)21(40)35-17-10-8-15(9-11-17)13-34-22-37-23(39-24(38-22)41-14-25(28,29)30)36-18-5-3-4-16(12-18)26(31,32)33/h1-12H,13-14H2,(H,35,40)(H2,34,36,37,38,39).

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

2-chloro-N-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]benzamide has a molecular weight of 596.92 g/mol, XLogP of 7.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 58039865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).