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

C28H45F2N3O4 — CID 67192845

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

N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 67192845) has the molecular formula C28H45F2N3O4 and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• PubChem CID: 67192845
• Molecular Formula: C28H45F2N3O4
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.34
• IUPAC Name: N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• SMILES: CNCC(NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(F)c2F)C1)C(O)C1CCCCC1
• InChI: InChI=1S/C28H45F2N3O4/c1-31-18-24(26(34)20-10-4-3-5-11-20)32-27(35)33-16-9-12-21(19-33)28(36,15-6-7-17-37-2)22-13-8-14-23(29)25(22)30/h8,13-14,20-21,24,26,31,34,36H,3-7,9-12,15-19H2,1-2H3,(H,32,35)
• InChIKey: JOZDYIYJNQDLCR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	3.92
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-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The IUPAC name of N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 67192845) is N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

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

The canonical SMILES for N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is CNCC(NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(F)c2F)C1)C(O)C1CCCCC1.

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

The InChIKey is JOZDYIYJNQDLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F2N3O4/c1-31-18-24(26(34)20-10-4-3-5-11-20)32-27(35)33-16-9-12-21(19-33)28(36,15-6-7-17-37-2)22-13-8-14-23(29)25(22)30/h8,13-14,20-21,24,26,31,34,36H,3-7,9-12,15-19H2,1-2H3,(H,32,35).

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

N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 3.92, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 67192845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).