2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile

C30H32FN3O3 — CID 14407150

About 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile

2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile (PubChem CID 14407150) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile.

Molecular Properties

• Compound Name: 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile
• PubChem CID: 14407150
• Molecular Formula: C30H32FN3O3
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.24
• IUPAC Name: 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile
• SMILES: COc1cc(C(C)=O)ccc1OCCCN1CCC(C(C#N)(c2ccc(F)cc2)c2ccccn2)CC1
• InChI: InChI=1S/C30H32FN3O3/c1-22(35)23-7-12-27(28(20-23)36-2)37-19-5-16-34-17-13-25(14-18-34)30(21-32,29-6-3-4-15-33-29)24-8-10-26(31)11-9-24/h3-4,6-12,15,20,25H,5,13-14,16-19H2,1-2H3
• InChIKey: AAXFMSOAJGYRSJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 75.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile?

The IUPAC name of 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile (CID 14407150) is 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile.

What is the SMILES notation for 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile?

The canonical SMILES for 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(C#N)(c2ccc(F)cc2)c2ccccn2)CC1.

What is the InChIKey of 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile?

The InChIKey is AAXFMSOAJGYRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-22(35)23-7-12-27(28(20-23)36-2)37-19-5-16-34-17-13-25(14-18-34)30(21-32,29-6-3-4-15-33-29)24-8-10-26(31)11-9-24/h3-4,6-12,15,20,25H,5,13-14,16-19H2,1-2H3.

What are the key properties of 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile?

2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile has a molecular weight of 501.60 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 14407150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).