2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide

C25H27ClFN3O5 — CID 158251761

About 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide

2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide (PubChem CID 158251761) has the molecular formula C25H27ClFN3O5 and a molecular weight of 503.96 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide
• PubChem CID: 158251761
• Molecular Formula: C25H27ClFN3O5
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.16
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide
• SMILES: CC(=O)N1CCC(c2ncc(C(=O)NC34CC(CC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)o2)CC1
• InChI: InChI=1S/C25H27ClFN3O5/c1-15(31)30-6-4-16(5-7-30)23-28-10-21(35-23)22(33)29-25-12-24(13-25,14-25)9-17(32)11-34-18-2-3-19(26)20(27)8-18/h2-3,8,10,16H,4-7,9,11-14H2,1H3,(H,29,33)
• InChIKey: GGUMAAFNHDYBCH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide (CID 158251761) is 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide is CC(=O)N1CCC(c2ncc(C(=O)NC34CC(CC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)o2)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide?

The InChIKey is GGUMAAFNHDYBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O5/c1-15(31)30-6-4-16(5-7-30)23-28-10-21(35-23)22(33)29-25-12-24(13-25,14-25)9-17(32)11-34-18-2-3-19(26)20(27)8-18/h2-3,8,10,16H,4-7,9,11-14H2,1H3,(H,29,33).

What are the key properties of 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide?

2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide has a molecular weight of 503.96 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 158251761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).