[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate

C28H44ClFN2O4 — CID 25110638

About [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate

[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate (PubChem CID 25110638) has the molecular formula C28H44ClFN2O4 and a molecular weight of 527.12 g/mol. Its IUPAC name is [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
• PubChem CID: 25110638
• Molecular Formula: C28H44ClFN2O4
• Molecular Weight: 527.12 g/mol
• Exact Mass: 526.30
• IUPAC Name: [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
• SMILES: CNC[C@H](CC1CCCCC1)OC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1
• InChI: InChI=1S/C28H44ClFN2O4/c1-31-19-23(18-21-10-4-3-5-11-21)36-27(33)32-16-9-12-22(20-32)28(34,15-6-7-17-35-2)24-13-8-14-25(29)26(24)30/h8,13-14,21-23,31,34H,3-7,9-12,15-20H2,1-2H3/t22-,23+,28+/m1/s1
• InChIKey: SVJMNOHWHXHESY-IWHLBADBSA-N
• XLogP: 5.89
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.12
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
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 [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?

The IUPAC name of [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate (CID 25110638) is [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate.

What is the SMILES notation for [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?

The canonical SMILES for [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate is CNC[C@H](CC1CCCCC1)OC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1.

What is the InChIKey of [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?

The InChIKey is SVJMNOHWHXHESY-IWHLBADBSA-N. The full InChI is InChI=1S/C28H44ClFN2O4/c1-31-19-23(18-21-10-4-3-5-11-21)36-27(33)32-16-9-12-22(20-32)28(34,15-6-7-17-35-2)24-13-8-14-25(29)26(24)30/h8,13-14,21-23,31,34H,3-7,9-12,15-20H2,1-2H3/t22-,23+,28+/m1/s1.

What are the key properties of [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?

[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate has a molecular weight of 527.12 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate is sourced from PubChem (CID 25110638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).