2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide

C28H29FN6O3 — CID 3178960

About 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide

2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide (PubChem CID 3178960) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 3178960
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide
• SMILES: CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C28H29FN6O3/c1-28(2,3)30-27(38)25(20-11-15-23(36)16-12-20)34(17-19-7-5-4-6-8-19)24(37)18-35-32-26(31-33-35)21-9-13-22(29)14-10-21/h4-16,25,36H,17-18H2,1-3H3,(H,30,38)
• InChIKey: WTNXJFSZVHZXIL-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide (CID 3178960) is 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide is CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.

What is the InChIKey of 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide?

The InChIKey is WTNXJFSZVHZXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-28(2,3)30-27(38)25(20-11-15-23(36)16-12-20)34(17-19-7-5-4-6-8-19)24(37)18-35-32-26(31-33-35)21-9-13-22(29)14-10-21/h4-16,25,36H,17-18H2,1-3H3,(H,30,38).

What are the key properties of 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide?

2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide has a molecular weight of 516.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 3178960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).