3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile

C31H33FN2O4 — CID 146199254

About 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile

3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile (PubChem CID 146199254) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile
• PubChem CID: 146199254
• Molecular Formula: C31H33FN2O4
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.24
• IUPAC Name: 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile
• SMILES: CC(C)Oc1cccc(CCC2CCN(C(=O)COc3ccc(C#N)cc3-c3ccc(F)cc3O)CC2)c1
• InChI: InChI=1S/C31H33FN2O4/c1-21(2)38-26-5-3-4-23(16-26)7-6-22-12-14-34(15-13-22)31(36)20-37-30-11-8-24(19-33)17-28(30)27-10-9-25(32)18-29(27)35/h3-5,8-11,16-18,21-22,35H,6-7,12-15,20H2,1-2H3
• InChIKey: SIQYADKXGHFGJZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile?

The IUPAC name of 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile (CID 146199254) is 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile.

What is the SMILES notation for 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile?

The canonical SMILES for 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile is CC(C)Oc1cccc(CCC2CCN(C(=O)COc3ccc(C#N)cc3-c3ccc(F)cc3O)CC2)c1.

What is the InChIKey of 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile?

The InChIKey is SIQYADKXGHFGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-21(2)38-26-5-3-4-23(16-26)7-6-22-12-14-34(15-13-22)31(36)20-37-30-11-8-24(19-33)17-28(30)27-10-9-25(32)18-29(27)35/h3-5,8-11,16-18,21-22,35H,6-7,12-15,20H2,1-2H3.

What are the key properties of 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile?

3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile has a molecular weight of 516.61 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 146199254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).