N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide

C31H50FN3O3 — CID 58246511

About N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide

N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide (PubChem CID 58246511) has the molecular formula C31H50FN3O3 and a molecular weight of 531.76 g/mol. Its IUPAC name is N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide
• PubChem CID: 58246511
• Molecular Formula: C31H50FN3O3
• Molecular Weight: 531.76 g/mol
• Exact Mass: 531.38
• IUPAC Name: N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@](CCCCOC)(NC(C)=O)c2cccc(F)c2)C1)CC1CCCCC1
• InChI: InChI=1S/C31H50FN3O3/c1-24(36)34-31(16-7-8-18-38-3,27-13-9-15-29(32)21-27)28-14-10-17-35(23-28)30(37)20-26(22-33-2)19-25-11-5-4-6-12-25/h9,13,15,21,25-26,28,33H,4-8,10-12,14,16-20,22-23H2,1-3H3,(H,34,36)/t26-,28-,31-/m1/s1
• InChIKey: ULZSZCBJBYEXDO-GGKDAACMSA-N
• XLogP: 5.41
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.76
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide?

The IUPAC name of N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide (CID 58246511) is N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide?

The canonical SMILES for N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@](CCCCOC)(NC(C)=O)c2cccc(F)c2)C1)CC1CCCCC1.

What is the InChIKey of N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide?

The InChIKey is ULZSZCBJBYEXDO-GGKDAACMSA-N. The full InChI is InChI=1S/C31H50FN3O3/c1-24(36)34-31(16-7-8-18-38-3,27-13-9-15-29(32)21-27)28-14-10-17-35(23-28)30(37)20-26(22-33-2)19-25-11-5-4-6-12-25/h9,13,15,21,25-26,28,33H,4-8,10-12,14,16-20,22-23H2,1-3H3,(H,34,36)/t26-,28-,31-/m1/s1.

What are the key properties of N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide?

N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide has a molecular weight of 531.76 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide is sourced from PubChem (CID 58246511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).