N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

C30H28F3N7O2 — CID 162052550

About N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (PubChem CID 162052550) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
• PubChem CID: 162052550
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Cc4ccc5nc(C(F)(F)F)[nH]c5c4)n3)c2CO)cc1
• InChI: InChI=1S/C30H28F3N7O2/c1-29(2,3)18-10-8-17(9-11-18)26(42)35-21-6-4-5-19(20(21)15-41)25-38-24(39-28(34)40-25)14-16-7-12-22-23(13-16)37-27(36-22)30(31,32)33/h4-13,41H,14-15H2,1-3H3,(H,35,42)(H,36,37)(H2,34,38,39,40)
• InChIKey: YYSUQNLWLNHHTN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (CID 162052550) is N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Cc4ccc5nc(C(F)(F)F)[nH]c5c4)n3)c2CO)cc1.

What is the InChIKey of N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The InChIKey is YYSUQNLWLNHHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-29(2,3)18-10-8-17(9-11-18)26(42)35-21-6-4-5-19(20(21)15-41)25-38-24(39-28(34)40-25)14-16-7-12-22-23(13-16)37-27(36-22)30(31,32)33/h4-13,41H,14-15H2,1-3H3,(H,35,42)(H,36,37)(H2,34,38,39,40).

What are the key properties of N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide has a molecular weight of 575.60 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 162052550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).