N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

C28H46FN3O4 — CID 67189868

About N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 67189868) has the molecular formula C28H46FN3O4 and a molecular weight of 507.69 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• PubChem CID: 67189868
• Molecular Formula: C28H46FN3O4
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.35
• IUPAC Name: N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(F)c2O)C1
• InChI: InChI=1S/C28H46FN3O4/c1-30-19-23(18-21-10-4-3-5-11-21)31-27(34)32-16-9-12-22(20-32)28(35,15-6-7-17-36-2)24-13-8-14-25(29)26(24)33/h8,13-14,21-23,30,33,35H,3-7,9-12,15-20H2,1-2H3,(H,31,34)
• InChIKey: YLWRWSXUMWZILB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
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 N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The IUPAC name of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 67189868) is N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The canonical SMILES for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(F)c2O)C1.

What is the InChIKey of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The InChIKey is YLWRWSXUMWZILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46FN3O4/c1-30-19-23(18-21-10-4-3-5-11-21)31-27(34)32-16-9-12-22(20-32)28(35,15-6-7-17-36-2)24-13-8-14-25(29)26(24)33/h8,13-14,21-23,30,33,35H,3-7,9-12,15-20H2,1-2H3,(H,31,34).

What are the key properties of N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 507.69 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 67189868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).