N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide

C28H32F2N4O3 — CID 69282367

About N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide

N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide (PubChem CID 69282367) has the molecular formula C28H32F2N4O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide
• PubChem CID: 69282367
• Molecular Formula: C28H32F2N4O3
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide
• SMILES: CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCCC1C
• InChI: InChI=1S/C28H32F2N4O3/c1-17-7-5-6-10-34(17)28(37)25(13-20-16-31-24-9-4-3-8-23(20)24)33-27(36)18(2)26(35)32-15-19-11-21(29)14-22(30)12-19/h3-4,8-9,11-12,14,16-18,25,31H,5-7,10,13,15H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: NPYGZHLKMXXWIA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide (CID 69282367) is N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide.

What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide?

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide is CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCCC1C.

What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide?

The InChIKey is NPYGZHLKMXXWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-17-7-5-6-10-34(17)28(37)25(13-20-16-31-24-9-4-3-8-23(20)24)33-27(36)18(2)26(35)32-15-19-11-21(29)14-22(30)12-19/h3-4,8-9,11-12,14,16-18,25,31H,5-7,10,13,15H2,1-2H3,(H,32,35)(H,33,36).

What are the key properties of N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide?

N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide has a molecular weight of 510.59 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-methylpropanediamide is sourced from PubChem (CID 69282367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).