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

C27H29FN6O3 — CID 3179138

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

2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(5-methylfuran-2-yl)acetamide (PubChem CID 3179138) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 3179138
• Molecular Formula: C27H29FN6O3
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(5-methylfuran-2-yl)acetamide
• SMILES: Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)o1
• InChI: InChI=1S/C27H29FN6O3/c1-18-10-15-22(37-18)24(26(36)29-27(2,3)4)33(16-19-8-6-5-7-9-19)23(35)17-34-31-25(30-32-34)20-11-13-21(28)14-12-20/h5-15,24H,16-17H2,1-4H3,(H,29,36)
• InChIKey: KSEUSCXCPVOHGS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
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-(5-methylfuran-2-yl)acetamide?

The IUPAC name of 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(5-methylfuran-2-yl)acetamide (CID 3179138) is 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(5-methylfuran-2-yl)acetamide.

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

The canonical SMILES for 2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(5-methylfuran-2-yl)acetamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)o1.

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

The InChIKey is KSEUSCXCPVOHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-18-10-15-22(37-18)24(26(36)29-27(2,3)4)33(16-19-8-6-5-7-9-19)23(35)17-34-31-25(30-32-34)20-11-13-21(28)14-12-20/h5-15,24H,16-17H2,1-4H3,(H,29,36).

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

2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 504.57 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 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-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 3179138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).