1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol

C31H43FN2O2 — CID 146229085

About 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol

1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol (PubChem CID 146229085) has the molecular formula C31H43FN2O2 and a molecular weight of 494.70 g/mol. Its IUPAC name is 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol
• PubChem CID: 146229085
• Molecular Formula: C31H43FN2O2
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.33
• IUPAC Name: 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol
• SMILES: C=C(c1ccc(-c2ccc(OCC3CCN(CC(F)(CC)CC)CC3)cc2)cc1)N1CCCC(O)C1
• InChI: InChI=1S/C31H43FN2O2/c1-4-31(32,5-2)23-33-19-16-25(17-20-33)22-36-30-14-12-28(13-15-30)27-10-8-26(9-11-27)24(3)34-18-6-7-29(35)21-34/h8-15,25,29,35H,3-7,16-23H2,1-2H3
• InChIKey: CTQZGLICMFLSGX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol?

The IUPAC name of 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol (CID 146229085) is 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol.

What is the SMILES notation for 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol?

The canonical SMILES for 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol is C=C(c1ccc(-c2ccc(OCC3CCN(CC(F)(CC)CC)CC3)cc2)cc1)N1CCCC(O)C1.

What is the InChIKey of 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol?

The InChIKey is CTQZGLICMFLSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN2O2/c1-4-31(32,5-2)23-33-19-16-25(17-20-33)22-36-30-14-12-28(13-15-30)27-10-8-26(9-11-27)24(3)34-18-6-7-29(35)21-34/h8-15,25,29,35H,3-7,16-23H2,1-2H3.

What are the key properties of 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol?

1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol has a molecular weight of 494.70 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol is sourced from PubChem (CID 146229085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).