N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide

C28H36FN3O — CID 92721951

About N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide (PubChem CID 92721951) has the molecular formula C28H36FN3O and a molecular weight of 449.61 g/mol. Its IUPAC name is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide
• PubChem CID: 92721951
• Molecular Formula: C28H36FN3O
• Molecular Weight: 449.61 g/mol
• Exact Mass: 449.28
• IUPAC Name: N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide
• SMILES: C[C@@H]1C[C@@H](C)CN(CCCNC(=O)CCc2cn(Cc3ccccc3F)c3ccccc23)C1
• InChI: InChI=1S/C28H36FN3O/c1-21-16-22(2)18-31(17-21)15-7-14-30-28(33)13-12-23-19-32(27-11-6-4-9-25(23)27)20-24-8-3-5-10-26(24)29/h3-6,8-11,19,21-22H,7,12-18,20H2,1-2H3,(H,30,33)/t21-,22-/m1/s1
• InChIKey: KUFRIVOLKWWOIS-FGZHOGPDSA-N
• XLogP: 5.25
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide?

The IUPAC name of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide (CID 92721951) is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide.

What is the SMILES notation for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide?

The canonical SMILES for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide is C[C@@H]1C[C@@H](C)CN(CCCNC(=O)CCc2cn(Cc3ccccc3F)c3ccccc23)C1.

What is the InChIKey of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide?

The InChIKey is KUFRIVOLKWWOIS-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H36FN3O/c1-21-16-22(2)18-31(17-21)15-7-14-30-28(33)13-12-23-19-32(27-11-6-4-9-25(23)27)20-24-8-3-5-10-26(24)29/h3-6,8-11,19,21-22H,7,12-18,20H2,1-2H3,(H,30,33)/t21-,22-/m1/s1.

What are the key properties of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide?

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide has a molecular weight of 449.61 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide is sourced from PubChem (CID 92721951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).