N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide

C27H30F3N7O4 — CID 58865870

About N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide

N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide (PubChem CID 58865870) has the molecular formula C27H30F3N7O4 and a molecular weight of 573.58 g/mol. Its IUPAC name is N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide
• PubChem CID: 58865870
• Molecular Formula: C27H30F3N7O4
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide
• SMILES: O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O)c1cc(OC(F)(F)F)ccc1O
• InChI: InChI=1S/C27H30F3N7O4/c28-27(29,30)41-18-8-10-21(38)19(16-18)23(40)32-20-9-7-17(15-22(20)39)31-24-33-25(36-11-3-1-4-12-36)35-26(34-24)37-13-5-2-6-14-37/h7-10,15-16,38-39H,1-6,11-14H2,(H,32,40)(H,31,33,34,35)
• InChIKey: FBMRSSPSUZVUMN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 135.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide?

The IUPAC name of N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide (CID 58865870) is N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide is O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O)c1cc(OC(F)(F)F)ccc1O.

What is the InChIKey of N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide?

The InChIKey is FBMRSSPSUZVUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O4/c28-27(29,30)41-18-8-10-21(38)19(16-18)23(40)32-20-9-7-17(15-22(20)39)31-24-33-25(36-11-3-1-4-12-36)35-26(34-24)37-13-5-2-6-14-37/h7-10,15-16,38-39H,1-6,11-14H2,(H,32,40)(H,31,33,34,35).

What are the key properties of N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide?

N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide has a molecular weight of 573.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58865870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).