2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide

C28H30FN5O4 — CID 42828506

About 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide

2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide (PubChem CID 42828506) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide
• PubChem CID: 42828506
• Molecular Formula: C28H30FN5O4
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.23
• IUPAC Name: 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide
• SMILES: COc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(Cc3ccco3)C(=O)NC(C)(C)C)n2)cc1
• InChI: InChI=1S/C28H30FN5O4/c1-28(2,3)32-27(36)33(16-23-6-5-15-38-23)18-25(35)31-26-30-24(19-7-13-22(37-4)14-8-19)17-34(26)21-11-9-20(29)10-12-21/h5-15,17H,16,18H2,1-4H3,(H,32,36)(H,30,31,35)
• InChIKey: PSPAUHYXSQSCMB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide?

The IUPAC name of 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide (CID 42828506) is 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide.

What is the SMILES notation for 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide?

The canonical SMILES for 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide is COc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(Cc3ccco3)C(=O)NC(C)(C)C)n2)cc1.

What is the InChIKey of 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide?

The InChIKey is PSPAUHYXSQSCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-28(2,3)32-27(36)33(16-23-6-5-15-38-23)18-25(35)31-26-30-24(19-7-13-22(37-4)14-8-19)17-34(26)21-11-9-20(29)10-12-21/h5-15,17H,16,18H2,1-4H3,(H,32,36)(H,30,31,35).

What are the key properties of 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide?

2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide has a molecular weight of 519.58 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butylcarbamoyl(furan-2-ylmethyl)amino]-N-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetamide is sourced from PubChem (CID 42828506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).