5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile

C23H20ClFN2O3 — CID 147841859

About 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile

5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile (PubChem CID 147841859) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile
• PubChem CID: 147841859
• Molecular Formula: C23H20ClFN2O3
• Molecular Weight: 426.88 g/mol
• Exact Mass: 426.11
• IUPAC Name: 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile
• SMILES: N#Cc1ccc(CCC(=O)C23CC(CC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cn1
• InChI: InChI=1S/C23H20ClFN2O3/c24-19-5-4-18(7-20(19)25)30-11-17(28)8-22-12-23(13-22,14-22)21(29)6-2-15-1-3-16(9-26)27-10-15/h1,3-5,7,10H,2,6,8,11-14H2
• InChIKey: HTCWFTBXDZLSJB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 80.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.88
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile (CID 147841859) is 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile is N#Cc1ccc(CCC(=O)C23CC(CC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cn1.

What is the InChIKey of 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile?

The InChIKey is HTCWFTBXDZLSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c24-19-5-4-18(7-20(19)25)30-11-17(28)8-22-12-23(13-22,14-22)21(29)6-2-15-1-3-16(9-26)27-10-15/h1,3-5,7,10H,2,6,8,11-14H2.

What are the key properties of 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile?

5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile has a molecular weight of 426.88 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile is sourced from PubChem (CID 147841859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).