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

C25H23F3N8O — CID 90822030

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

N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 90822030) has the molecular formula C25H23F3N8O and a molecular weight of 508.51 g/mol. Its IUPAC name is N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 90822030
• Molecular Formula: C25H23F3N8O
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Nc2ncnc(N3CCC(n4cc(-c5cc(F)c(F)c(F)c5)cn4)CC3)n2)c1
• InChI: InChI=1S/C25H23F3N8O/c1-15(37)32-18-3-2-4-19(11-18)33-24-29-14-30-25(34-24)35-7-5-20(6-8-35)36-13-17(12-31-36)16-9-21(26)23(28)22(27)10-16/h2-4,9-14,20H,5-8H2,1H3,(H,32,37)(H,29,30,33,34)
• InChIKey: RAKQPBKQYFHVCS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 90822030) is N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCC(n4cc(-c5cc(F)c(F)c(F)c5)cn4)CC3)n2)c1.

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

The InChIKey is RAKQPBKQYFHVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O/c1-15(37)32-18-3-2-4-19(11-18)33-24-29-14-30-25(34-24)35-7-5-20(6-8-35)36-13-17(12-31-36)16-9-21(26)23(28)22(27)10-16/h2-4,9-14,20H,5-8H2,1H3,(H,32,37)(H,29,30,33,34).

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

N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 508.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 90822030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).