5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide

C27H33FN2O4 — CID 42751023

About 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide

5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide (PubChem CID 42751023) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide
• PubChem CID: 42751023
• Molecular Formula: C27H33FN2O4
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.24
• IUPAC Name: 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide
• SMILES: COc1ccc(CN(Cc2cccc(F)c2)Cc2ccc(C(=O)NC(C)C(C)C)o2)cc1OC
• InChI: InChI=1S/C27H33FN2O4/c1-18(2)19(3)29-27(31)25-12-10-23(34-25)17-30(15-20-7-6-8-22(28)13-20)16-21-9-11-24(32-4)26(14-21)33-5/h6-14,18-19H,15-17H2,1-5H3,(H,29,31)
• InChIKey: YABZNNZZXJXWOI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide?

The IUPAC name of 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide (CID 42751023) is 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide.

What is the SMILES notation for 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide?

The canonical SMILES for 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide is COc1ccc(CN(Cc2cccc(F)c2)Cc2ccc(C(=O)NC(C)C(C)C)o2)cc1OC.

What is the InChIKey of 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide?

The InChIKey is YABZNNZZXJXWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-18(2)19(3)29-27(31)25-12-10-23(34-25)17-30(15-20-7-6-8-22(28)13-20)16-21-9-11-24(32-4)26(14-21)33-5/h6-14,18-19H,15-17H2,1-5H3,(H,29,31).

What are the key properties of 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide?

5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide has a molecular weight of 468.57 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide is sourced from PubChem (CID 42751023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).