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

C29H45ClFN3O3 — CID 58246604

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

N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide (PubChem CID 58246604) has the molecular formula C29H45ClFN3O3 and a molecular weight of 538.15 g/mol. Its IUPAC name is N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide.

Molecular Properties

• Compound Name: N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide
• PubChem CID: 58246604
• Molecular Formula: C29H45ClFN3O3
• Molecular Weight: 538.15 g/mol
• Exact Mass: 537.31
• IUPAC Name: N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2F)C1)CC1CCCCC1
• InChI: InChI=1S/C29H45ClFN3O3/c1-21(35)33-15-8-14-29(37,25-12-6-13-26(30)28(25)31)24-11-7-16-34(20-24)27(36)18-23(19-32-2)17-22-9-4-3-5-10-22/h6,12-13,22-24,32,37H,3-5,7-11,14-20H2,1-2H3,(H,33,35)/t23-,24-,29+/m1/s1
• InChIKey: OWQHMACDAVCERU-CWHUZLPRSA-N
• XLogP: 5.02
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.15
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
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-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide?

The IUPAC name of N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide (CID 58246604) is N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide.

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

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

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

The InChIKey is OWQHMACDAVCERU-CWHUZLPRSA-N. The full InChI is InChI=1S/C29H45ClFN3O3/c1-21(35)33-15-8-14-29(37,25-12-6-13-26(30)28(25)31)24-11-7-16-34(20-24)27(36)18-23(19-32-2)17-22-9-4-3-5-10-22/h6,12-13,22-24,32,37H,3-5,7-11,14-20H2,1-2H3,(H,33,35)/t23-,24-,29+/m1/s1.

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

N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide has a molecular weight of 538.15 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-(3-chloro-2-fluorophenyl)-4-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide is sourced from PubChem (CID 58246604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).