[(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone

C30H41FN2O4 — CID 68991861

About [(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone

[(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone (PubChem CID 68991861) has the molecular formula C30H41FN2O4 and a molecular weight of 512.67 g/mol. Its IUPAC name is [(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone
• PubChem CID: 68991861
• Molecular Formula: C30H41FN2O4
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.31
• IUPAC Name: [(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone
• SMILES: CNCC1CC1C(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Oc2ccccc2C)C1
• InChI: InChI=1S/C30H41FN2O4/c1-21-10-4-5-14-27(21)37-28-25(12-8-13-26(28)31)30(35,15-6-7-17-36-3)23-11-9-16-33(20-23)29(34)24-18-22(24)19-32-2/h4-5,8,10,12-14,22-24,32,35H,6-7,9,11,15-20H2,1-3H3/t22?,23-,24?,30+/m1/s1
• InChIKey: HCSLNNYRJLXAQA-WWVQIEQYSA-N
• XLogP: 5.02
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	5.02
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)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone?

The IUPAC name of [(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone (CID 68991861) is [(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone.

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

The canonical SMILES for [(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone is CNCC1CC1C(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Oc2ccccc2C)C1.

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

The InChIKey is HCSLNNYRJLXAQA-WWVQIEQYSA-N. The full InChI is InChI=1S/C30H41FN2O4/c1-21-10-4-5-14-27(21)37-28-25(12-8-13-26(28)31)30(35,15-6-7-17-36-3)23-11-9-16-33(20-23)29(34)24-18-22(24)19-32-2/h4-5,8,10,12-14,22-24,32,35H,6-7,9,11,15-20H2,1-3H3/t22?,23-,24?,30+/m1/s1.

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

[(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone has a molecular weight of 512.67 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone is sourced from PubChem (CID 68991861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).