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

C24H21Cl2F2N3O5 — CID 142586448

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

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 142586448) has the molecular formula C24H21Cl2F2N3O5 and a molecular weight of 540.35 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 142586448
• Molecular Formula: C24H21Cl2F2N3O5
• Molecular Weight: 540.35 g/mol
• Exact Mass: 539.08
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(c3nnc(Oc4ccc(Cl)c(F)c4)o3)(CC1)[C@@H](O)C2
• InChI: InChI=1S/C24H21Cl2F2N3O5/c25-15-3-1-13(9-17(15)27)34-12-20(33)29-23-5-7-24(8-6-23,19(32)11-23)21-30-31-22(36-21)35-14-2-4-16(26)18(28)10-14/h1-4,9-10,19,32H,5-8,11-12H2,(H,29,33)/t19-,23?,24?/m0/s1
• InChIKey: TZCSEYDJDYIYSA-HLJPNSHOSA-N
• XLogP: 4.96
• TPSA: 106.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.35
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (CID 142586448) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(c3nnc(Oc4ccc(Cl)c(F)c4)o3)(CC1)[C@@H](O)C2.

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

The InChIKey is TZCSEYDJDYIYSA-HLJPNSHOSA-N. The full InChI is InChI=1S/C24H21Cl2F2N3O5/c25-15-3-1-13(9-17(15)27)34-12-20(33)29-23-5-7-24(8-6-23,19(32)11-23)21-30-31-22(36-21)35-14-2-4-16(26)18(28)10-14/h1-4,9-10,19,32H,5-8,11-12H2,(H,29,33)/t19-,23?,24?/m0/s1.

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

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 540.35 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[5-(4-chloro-3-fluorophenoxy)-1,3,4-oxadiazol-2-yl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 142586448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).