N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide

C26H33FN6O4 — CID 3178953

About N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide

N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide (PubChem CID 3178953) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 3178953
• Molecular Formula: C26H33FN6O4
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
• SMILES: CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C(C(=O)NC(C)(C)C)c1ccc(O)cc1
• InChI: InChI=1S/C26H33FN6O4/c1-5-37-16-6-15-32(23(25(36)28-26(2,3)4)18-9-13-21(34)14-10-18)22(35)17-33-30-24(29-31-33)19-7-11-20(27)12-8-19/h7-14,23,34H,5-6,15-17H2,1-4H3,(H,28,36)
• InChIKey: BHNDBKRNRUXPKE-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide?

The IUPAC name of N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide (CID 3178953) is N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide?

The canonical SMILES for N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide is CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C(C(=O)NC(C)(C)C)c1ccc(O)cc1.

What is the InChIKey of N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide?

The InChIKey is BHNDBKRNRUXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-5-37-16-6-15-32(23(25(36)28-26(2,3)4)18-9-13-21(34)14-10-18)22(35)17-33-30-24(29-31-33)19-7-11-20(27)12-8-19/h7-14,23,34H,5-6,15-17H2,1-4H3,(H,28,36).

What are the key properties of N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide?

N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide has a molecular weight of 512.59 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 3178953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).