3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C28H44F3N3O3 — CID 67189471

About 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67189471) has the molecular formula C28H44F3N3O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67189471
• Molecular Formula: C28H44F3N3O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.33
• IUPAC Name: 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCC(F)CC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cc(F)ccc2F)C1
• InChI: InChI=1S/C28H44F3N3O3/c1-32-18-24(16-20-7-9-22(29)10-8-20)33-27(35)34-14-5-6-21(19-34)28(36,13-3-4-15-37-2)25-17-23(30)11-12-26(25)31/h11-12,17,20-22,24,32,36H,3-10,13-16,18-19H2,1-2H3,(H,33,35)
• InChIKey: NMKPOUCIYCTWBZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.90
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-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67189471) is 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCC(F)CC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cc(F)ccc2F)C1.

What is the InChIKey of 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is NMKPOUCIYCTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F3N3O3/c1-32-18-24(16-20-7-9-22(29)10-8-20)33-27(35)34-14-5-6-21(19-34)28(36,13-3-4-15-37-2)25-17-23(30)11-12-26(25)31/h11-12,17,20-22,24,32,36H,3-10,13-16,18-19H2,1-2H3,(H,33,35).

What are the key properties of 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,5-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67189471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).