5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide

C30H38FN3O3 — CID 3916484

About 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide

5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide (PubChem CID 3916484) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide
• PubChem CID: 3916484
• Molecular Formula: C30H38FN3O3
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.29
• IUPAC Name: 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide
• SMILES: COc1cccc(CN(Cc2cccc(F)c2)Cc2ccc(C(=O)NCCCN3CCCCC3C)o2)c1
• InChI: InChI=1S/C30H38FN3O3/c1-23-8-3-4-16-34(23)17-7-15-32-30(35)29-14-13-28(37-29)22-33(20-24-9-5-11-26(31)18-24)21-25-10-6-12-27(19-25)36-2/h5-6,9-14,18-19,23H,3-4,7-8,15-17,20-22H2,1-2H3,(H,32,35)
• InChIKey: VESNEAGWFXRAHH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 57.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide?

The IUPAC name of 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide (CID 3916484) is 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide.

What is the SMILES notation for 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide?

The canonical SMILES for 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide is COc1cccc(CN(Cc2cccc(F)c2)Cc2ccc(C(=O)NCCCN3CCCCC3C)o2)c1.

What is the InChIKey of 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide?

The InChIKey is VESNEAGWFXRAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-23-8-3-4-16-34(23)17-7-15-32-30(35)29-14-13-28(37-29)22-33(20-24-9-5-11-26(31)18-24)21-25-10-6-12-27(19-25)36-2/h5-6,9-14,18-19,23H,3-4,7-8,15-17,20-22H2,1-2H3,(H,32,35).

What are the key properties of 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide?

5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide has a molecular weight of 507.65 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 3916484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).