N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide

C31H49ClFN3O3 — CID 58246827

About N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide

N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide (PubChem CID 58246827) has the molecular formula C31H49ClFN3O3 and a molecular weight of 566.20 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide
• PubChem CID: 58246827
• Molecular Formula: C31H49ClFN3O3
• Molecular Weight: 566.20 g/mol
• Exact Mass: 565.34
• IUPAC Name: N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@](CCCCOC)(NC(C)=O)c2cccc(Cl)c2F)C1)CC1CCCCC1
• InChI: InChI=1S/C31H49ClFN3O3/c1-23(37)35-31(16-7-8-18-39-3,27-14-9-15-28(32)30(27)33)26-13-10-17-36(22-26)29(38)20-25(21-34-2)19-24-11-5-4-6-12-24/h9,14-15,24-26,34H,4-8,10-13,16-22H2,1-3H3,(H,35,37)/t25-,26-,31+/m1/s1
• InChIKey: VUFXMVALXBJZBH-DLSWINDVSA-N
• XLogP: 6.06
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.20
LogP ≤ 5	6.06
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-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide?

The IUPAC name of N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide (CID 58246827) is N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide.

What is the SMILES notation for N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide?

The canonical SMILES for N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@](CCCCOC)(NC(C)=O)c2cccc(Cl)c2F)C1)CC1CCCCC1.

What is the InChIKey of N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide?

The InChIKey is VUFXMVALXBJZBH-DLSWINDVSA-N. The full InChI is InChI=1S/C31H49ClFN3O3/c1-23(37)35-31(16-7-8-18-39-3,27-14-9-15-28(32)30(27)33)26-13-10-17-36(22-26)29(38)20-25(21-34-2)19-24-11-5-4-6-12-24/h9,14-15,24-26,34H,4-8,10-13,16-22H2,1-3H3,(H,35,37)/t25-,26-,31+/m1/s1.

What are the key properties of N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide?

N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide has a molecular weight of 566.20 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide is sourced from PubChem (CID 58246827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).