5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile

C29H37F2N3O3 — CID 134420806

About 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile

5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile (PubChem CID 134420806) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
• PubChem CID: 134420806
• Molecular Formula: C29H37F2N3O3
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.28
• IUPAC Name: 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccc([C@@H](O)N4CCC[C@H](O)C4)cc3F)cc2C#N)CC1
• InChI: InChI=1S/C29H37F2N3O3/c1-29(2,31)19-33-12-9-20(10-13-33)18-37-27-8-6-21(14-23(27)16-32)25-7-5-22(15-26(25)30)28(36)34-11-3-4-24(35)17-34/h5-8,14-15,20,24,28,35-36H,3-4,9-13,17-19H2,1-2H3/t24-,28+/m0/s1
• InChIKey: KSUKMTYKTBMDKK-RBJSKKJNSA-N
• XLogP: 4.65
• TPSA: 79.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?

The IUPAC name of 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile (CID 134420806) is 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile.

What is the SMILES notation for 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?

The canonical SMILES for 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile is CC(C)(F)CN1CCC(COc2ccc(-c3ccc([C@@H](O)N4CCC[C@H](O)C4)cc3F)cc2C#N)CC1.

What is the InChIKey of 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?

The InChIKey is KSUKMTYKTBMDKK-RBJSKKJNSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-29(2,31)19-33-12-9-20(10-13-33)18-37-27-8-6-21(14-23(27)16-32)25-7-5-22(15-26(25)30)28(36)34-11-3-4-24(35)17-34/h5-8,14-15,20,24,28,35-36H,3-4,9-13,17-19H2,1-2H3/t24-,28+/m0/s1.

What are the key properties of 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?

5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 513.63 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 134420806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).