2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

C26H25Cl2FN2O3 — CID 155774007

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

2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 155774007) has the molecular formula C26H25Cl2FN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 155774007
• Molecular Formula: C26H25Cl2FN2O3
• Molecular Weight: 503.40 g/mol
• Exact Mass: 502.12
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(n3ccc(-c4ccc(Cl)cc4)c3)(CC1)CC2O
• InChI: InChI=1S/C26H25Cl2FN2O3/c27-19-3-1-17(2-4-19)18-7-12-31(15-18)25-8-10-26(11-9-25,23(32)14-25)30-24(33)16-34-20-5-6-21(28)22(29)13-20/h1-7,12-13,15,23,32H,8-11,14,16H2,(H,30,33)
• InChIKey: BRQKULUZVNQYPQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (CID 155774007) is 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(n3ccc(-c4ccc(Cl)cc4)c3)(CC1)CC2O.

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

The InChIKey is BRQKULUZVNQYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O3/c27-19-3-1-17(2-4-19)18-7-12-31(15-18)25-8-10-26(11-9-25,23(32)14-25)30-24(33)16-34-20-5-6-21(28)22(29)13-20/h1-7,12-13,15,23,32H,8-11,14,16H2,(H,30,33).

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

2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 503.40 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[4-[3-(4-chlorophenyl)pyrrol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 155774007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).