N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C₂₃H₂₇ClFN₃O₄ — CID 161170512

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 161170512) has the molecular formula C₂₃H₂₇ClFN₃O₄ and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 161170512
• Molecular Formula: C₂₃H₂₇ClFN₃O₄
• Molecular Weight: 463.94 g/mol
• Exact Mass: 463.17
• IUPAC Name: N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1noc(C)c1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C
• InChI: InChI=1S/C23H27ClFN3O4/c1-13-11-22(26-19(29)12-31-16-4-5-17(24)18(25)10-16)6-8-23(13,9-7-22)27-21(30)20-14(2)28-32-15(20)3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: PWEVRHYGJDNTDO-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.94
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 161170512) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C.

What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The InChIKey is PWEVRHYGJDNTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c1-13-11-22(26-19(29)12-31-16-4-5-17(24)18(25)10-16)6-8-23(13,9-7-22)27-21(30)20-14(2)28-32-15(20)3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,26,29)(H,27,30).

What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 463.94 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 161170512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161170512 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.