(3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one

C33H49FN2O4 — CID 58246874

About (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one

(3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one (PubChem CID 58246874) has the molecular formula C33H49FN2O4 and a molecular weight of 556.76 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one
• PubChem CID: 58246874
• Molecular Formula: C33H49FN2O4
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.37
• IUPAC Name: (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Oc2ccc(C)cc2)C1)CC(C)C
• InChI: InChI=1S/C33H49FN2O4/c1-24(2)20-26(22-35-4)21-31(37)36-18-9-10-27(23-36)33(38,17-6-7-19-39-5)29-11-8-12-30(34)32(29)40-28-15-13-25(3)14-16-28/h8,11-16,24,26-27,35,38H,6-7,9-10,17-23H2,1-5H3/t26-,27-,33+/m1/s1
• InChIKey: WSDLUEZOJOBZNB-SJQIOTTESA-N
• XLogP: 6.44
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	6.44
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 (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

The IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one (CID 58246874) is (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one.

What is the SMILES notation for (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

The canonical SMILES for (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Oc2ccc(C)cc2)C1)CC(C)C.

What is the InChIKey of (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

The InChIKey is WSDLUEZOJOBZNB-SJQIOTTESA-N. The full InChI is InChI=1S/C33H49FN2O4/c1-24(2)20-26(22-35-4)21-31(37)36-18-9-10-27(23-36)33(38,17-6-7-19-39-5)29-11-8-12-30(34)32(29)40-28-15-13-25(3)14-16-28/h8,11-16,24,26-27,35,38H,6-7,9-10,17-23H2,1-5H3/t26-,27-,33+/m1/s1.

What are the key properties of (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

(3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one has a molecular weight of 556.76 g/mol, XLogP of 6.44, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one is sourced from PubChem (CID 58246874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).