1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile

C29H36FN3O2 — CID 118147891

About 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile

1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile (PubChem CID 118147891) has the molecular formula C29H36FN3O2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile
• PubChem CID: 118147891
• Molecular Formula: C29H36FN3O2
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.28
• IUPAC Name: 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C#N)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C29H36FN3O2/c1-29(2,30)21-32-15-11-23(12-16-32)20-35-27-9-7-25(8-10-27)24-3-5-26(6-4-24)28(34)33-17-13-22(19-31)14-18-33/h3-10,22-23H,11-18,20-21H2,1-2H3
• InChIKey: QPZRGTMDISITNV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile (CID 118147891) is 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C#N)CC4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile?

The InChIKey is QPZRGTMDISITNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O2/c1-29(2,30)21-32-15-11-23(12-16-32)20-35-27-9-7-25(8-10-27)24-3-5-26(6-4-24)28(34)33-17-13-22(19-31)14-18-33/h3-10,22-23H,11-18,20-21H2,1-2H3.

What are the key properties of 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile?

1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile has a molecular weight of 477.62 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 118147891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).