2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide

C27H27F3N6O — CID 12071572

About 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide

2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide (PubChem CID 12071572) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide
• PubChem CID: 12071572
• Molecular Formula: C27H27F3N6O
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide
• SMILES: CCCCCN(CC(=O)Nc1c(F)cc(F)cc1F)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H27F3N6O/c1-2-3-6-13-36(17-25(37)31-26-23(29)14-20(28)15-24(26)30)16-18-9-11-19(12-10-18)21-7-4-5-8-22(21)27-32-34-35-33-27/h4-5,7-12,14-15H,2-3,6,13,16-17H2,1H3,(H,31,37)(H,32,33,34,35)
• InChIKey: NEELQNIMDLBHJC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide?

The IUPAC name of 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide (CID 12071572) is 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide.

What is the SMILES notation for 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide?

The canonical SMILES for 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide is CCCCCN(CC(=O)Nc1c(F)cc(F)cc1F)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide?

The InChIKey is NEELQNIMDLBHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-2-3-6-13-36(17-25(37)31-26-23(29)14-20(28)15-24(26)30)16-18-9-11-19(12-10-18)21-7-4-5-8-22(21)27-32-34-35-33-27/h4-5,7-12,14-15H,2-3,6,13,16-17H2,1H3,(H,31,37)(H,32,33,34,35).

What are the key properties of 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide?

2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide has a molecular weight of 508.55 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide is sourced from PubChem (CID 12071572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).