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

C22H23ClF3N3O5 — CID 155123584

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

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide (PubChem CID 155123584) has the molecular formula C22H23ClF3N3O5 and a molecular weight of 501.89 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide
• PubChem CID: 155123584
• Molecular Formula: C22H23ClF3N3O5
• Molecular Weight: 501.89 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide
• SMILES: CN(C(=O)c1cc(C(F)F)no1)C12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(O)C2
• InChI: InChI=1S/C22H23ClF3N3O5/c1-29(20(32)16-9-15(19(25)26)28-34-16)21-4-6-22(7-5-21,17(30)10-21)27-18(31)11-33-12-2-3-13(23)14(24)8-12/h2-3,8-9,17,19,30H,4-7,10-11H2,1H3,(H,27,31)
• InChIKey: JTJOPBZQCZZKFF-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide (CID 155123584) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide is CN(C(=O)c1cc(C(F)F)no1)C12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(O)C2.

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

The InChIKey is JTJOPBZQCZZKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O5/c1-29(20(32)16-9-15(19(25)26)28-34-16)21-4-6-22(7-5-21,17(30)10-21)27-18(31)11-33-12-2-3-13(23)14(24)8-12/h2-3,8-9,17,19,30H,4-7,10-11H2,1H3,(H,27,31).

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

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 501.89 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 155123584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).