N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C24H25ClF3N7O2 — CID 68563628

About N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 68563628) has the molecular formula C24H25ClF3N7O2 and a molecular weight of 535.96 g/mol. Its IUPAC name is N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 68563628
• Molecular Formula: C24H25ClF3N7O2
• Molecular Weight: 535.96 g/mol
• Exact Mass: 535.17
• IUPAC Name: N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1c(Cl)ccc(Nc2ncnc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
• InChI: InChI=1S/C24H25ClF3N7O2/c1-15-20(8-7-19(25)21(15)31-16(2)36)32-22-29-14-30-23(33-22)35-11-9-34(10-12-35)13-17-3-5-18(6-4-17)37-24(26,27)28/h3-8,14H,9-13H2,1-2H3,(H,31,36)(H,29,30,32,33)
• InChIKey: CLMPXHFCOGYVLL-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.96
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 68563628) is N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1c(Cl)ccc(Nc2ncnc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C.

What is the InChIKey of N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The InChIKey is CLMPXHFCOGYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N7O2/c1-15-20(8-7-19(25)21(15)31-16(2)36)32-22-29-14-30-23(33-22)35-11-9-34(10-12-35)13-17-3-5-18(6-4-17)37-24(26,27)28/h3-8,14H,9-13H2,1-2H3,(H,31,36)(H,29,30,32,33).

What are the key properties of N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 535.96 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 68563628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).