N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide

C29H39FN4O4 — CID 68991412

About N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide

N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide (PubChem CID 68991412) has the molecular formula C29H39FN4O4 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
• PubChem CID: 68991412
• Molecular Formula: C29H39FN4O4
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.30
• IUPAC Name: N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
• SMILES: CC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)C1CCCN(C(=O)N2CC(N)C(O)C2)C1
• InChI: InChI=1S/C29H39FN4O4/c1-19-7-3-8-21(15-19)27-23(10-4-11-24(27)30)29(38,12-6-13-32-20(2)35)22-9-5-14-33(16-22)28(37)34-17-25(31)26(36)18-34/h3-4,7-8,10-11,15,22,25-26,36,38H,5-6,9,12-14,16-18,31H2,1-2H3,(H,32,35)
• InChIKey: PVTGBUCBUOYHAS-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 119.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
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 N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?

The IUPAC name of N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide (CID 68991412) is N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide.

What is the SMILES notation for N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?

The canonical SMILES for N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide is CC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)C1CCCN(C(=O)N2CC(N)C(O)C2)C1.

What is the InChIKey of N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?

The InChIKey is PVTGBUCBUOYHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O4/c1-19-7-3-8-21(15-19)27-23(10-4-11-24(27)30)29(38,12-6-13-32-20(2)35)22-9-5-14-33(16-22)28(37)34-17-25(31)26(36)18-34/h3-4,7-8,10-11,15,22,25-26,36,38H,5-6,9,12-14,16-18,31H2,1-2H3,(H,32,35).

What are the key properties of N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?

N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide has a molecular weight of 526.65 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide is sourced from PubChem (CID 68991412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).