3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C29H47ClFN3O3 — CID 67191978

About 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67191978) has the molecular formula C29H47ClFN3O3 and a molecular weight of 540.16 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67191978
• Molecular Formula: C29H47ClFN3O3
• Molecular Weight: 540.16 g/mol
• Exact Mass: 539.33
• IUPAC Name: 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CCOCCCCC(O)(c1cccc(Cl)c1F)C1CCCN(C(=O)NC(CNC)CC2CCCCC2)C1
• InChI: InChI=1S/C29H47ClFN3O3/c1-3-37-18-8-7-16-29(36,25-14-9-15-26(30)27(25)31)23-13-10-17-34(21-23)28(35)33-24(20-32-2)19-22-11-5-4-6-12-22/h9,14-15,22-24,32,36H,3-8,10-13,16-21H2,1-2H3,(H,33,35)
• InChIKey: MHGAFVIHWSBKLV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.16
LogP ≤ 5	5.85
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 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67191978) is 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CCOCCCCC(O)(c1cccc(Cl)c1F)C1CCCN(C(=O)NC(CNC)CC2CCCCC2)C1.

What is the InChIKey of 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is MHGAFVIHWSBKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47ClFN3O3/c1-3-37-18-8-7-16-29(36,25-14-9-15-26(30)27(25)31)23-13-10-17-34(21-23)28(35)33-24(20-32-2)19-22-11-5-4-6-12-22/h9,14-15,22-24,32,36H,3-8,10-13,16-21H2,1-2H3,(H,33,35).

What are the key properties of 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 540.16 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67191978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).