2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

C25H23Cl2FN2O4 — CID 155092482

About 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 155092482) has the molecular formula C25H23Cl2FN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 155092482
• Molecular Formula: C25H23Cl2FN2O4
• Molecular Weight: 505.37 g/mol
• Exact Mass: 504.10
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(c3ncc(-c4ccc(Cl)cc4)o3)(CC1)[C@H](O)C2
• InChI: InChI=1S/C25H23Cl2FN2O4/c26-16-3-1-15(2-4-16)20-13-29-23(34-20)25-9-7-24(8-10-25,12-21(25)31)30-22(32)14-33-17-5-6-18(27)19(28)11-17/h1-6,11,13,21,31H,7-10,12,14H2,(H,30,32)/t21-,24?,25?/m1/s1
• InChIKey: HHHLCLFPAIWENQ-BURHJUHKSA-N
• XLogP: 5.30
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (CID 155092482) is 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(c3ncc(-c4ccc(Cl)cc4)o3)(CC1)[C@H](O)C2.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The InChIKey is HHHLCLFPAIWENQ-BURHJUHKSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O4/c26-16-3-1-15(2-4-16)20-13-29-23(34-20)25-9-7-24(8-10-25,12-21(25)31)30-22(32)14-33-17-5-6-18(27)19(28)11-17/h1-6,11,13,21,31H,7-10,12,14H2,(H,30,32)/t21-,24?,25?/m1/s1.

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 505.37 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 155092482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).