N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C27H27F3N8O2 — CID 68563831

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

N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 68563831) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 68563831
• Molecular Formula: C27H27F3N8O2
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Nc2ncnc(N3CCC(n4ccc(-c5cccc(OC(F)(F)F)c5)n4)CC3)n2)c1C
• InChI: InChI=1S/C27H27F3N8O2/c1-17-22(33-18(2)39)7-4-8-23(17)34-25-31-16-32-26(35-25)37-12-9-20(10-13-37)38-14-11-24(36-38)19-5-3-6-21(15-19)40-27(28,29)30/h3-8,11,14-16,20H,9-10,12-13H2,1-2H3,(H,33,39)(H,31,32,34,35)
• InChIKey: KFGPHYSXXOKSGZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 68563831) is N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCC(n4ccc(-c5cccc(OC(F)(F)F)c5)n4)CC3)n2)c1C.

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

The InChIKey is KFGPHYSXXOKSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-17-22(33-18(2)39)7-4-8-23(17)34-25-31-16-32-26(35-25)37-12-9-20(10-13-37)38-14-11-24(36-38)19-5-3-6-21(15-19)40-27(28,29)30/h3-8,11,14-16,20H,9-10,12-13H2,1-2H3,(H,33,39)(H,31,32,34,35).

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

N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 552.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-3-[[4-[4-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 68563831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).