N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide

C28H31FN6O5 — CID 3179176

About N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide

N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 3179176) has the molecular formula C28H31FN6O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 3179176
• Molecular Formula: C28H31FN6O5
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NC(C)(C)C)c2ccc(C)o2)cc1OC
• InChI: InChI=1S/C28H31FN6O5/c1-17-7-13-22(40-17)25(27(37)30-28(2,3)4)35(20-12-14-21(38-5)23(15-20)39-6)24(36)16-34-32-26(31-33-34)18-8-10-19(29)11-9-18/h7-15,25H,16H2,1-6H3,(H,30,37)
• InChIKey: BYHARUFDCLIDFC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide (CID 3179176) is N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide.

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

The canonical SMILES for N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide is COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NC(C)(C)C)c2ccc(C)o2)cc1OC.

What is the InChIKey of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is BYHARUFDCLIDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O5/c1-17-7-13-22(40-17)25(27(37)30-28(2,3)4)35(20-12-14-21(38-5)23(15-20)39-6)24(36)16-34-32-26(31-33-34)18-8-10-19(29)11-9-18/h7-15,25H,16H2,1-6H3,(H,30,37).

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

N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 550.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 3179176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).