N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide

C26H25F3N8O2 — CID 121247013

About N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide

N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide (PubChem CID 121247013) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide
• PubChem CID: 121247013
• Molecular Formula: C26H25F3N8O2
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1NC(=O)CC(F)(F)F
• InChI: InChI=1S/C26H25F3N8O2/c27-26(28,29)12-23(38)34-22-6-1-17(11-18(22)13-30)24-31-16-32-25(35-24)33-19-2-4-20(5-3-19)36-7-9-37(10-8-36)21-14-39-15-21/h1-6,11,16,21H,7-10,12,14-15H2,(H,34,38)(H,31,32,33,35)
• InChIKey: HRMPJJSTJWUUBG-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 119.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide?

The IUPAC name of N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide (CID 121247013) is N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide.

What is the SMILES notation for N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide?

The canonical SMILES for N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1NC(=O)CC(F)(F)F.

What is the InChIKey of N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide?

The InChIKey is HRMPJJSTJWUUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c27-26(28,29)12-23(38)34-22-6-1-17(11-18(22)13-30)24-31-16-32-25(35-24)33-19-2-4-20(5-3-19)36-7-9-37(10-8-36)21-14-39-15-21/h1-6,11,16,21H,7-10,12,14-15H2,(H,34,38)(H,31,32,33,35).

What are the key properties of N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide?

N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide has a molecular weight of 538.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 121247013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).