(2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide

C24H22Cl2FNO5 — CID 163549155

About (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide (PubChem CID 163549155) has the molecular formula C24H22Cl2FNO5 and a molecular weight of 494.35 g/mol. Its IUPAC name is (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide
• PubChem CID: 163549155
• Molecular Formula: C24H22Cl2FNO5
• Molecular Weight: 494.35 g/mol
• Exact Mass: 493.09
• IUPAC Name: (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide
• SMILES: C[C@]1(C(=O)NC23CC(CC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)Oc2ccc(Cl)cc2C1O
• InChI: InChI=1S/C24H22Cl2FNO5/c1-22(20(30)16-6-13(25)2-5-19(16)33-22)21(31)28-24-10-23(11-24,12-24)8-14(29)9-32-15-3-4-17(26)18(27)7-15/h2-7,20,30H,8-12H2,1H3,(H,28,31)/t20?,22-,23?,24?/m0/s1
• InChIKey: YDUGFVXYBTWWLU-DXAUUZJXSA-N
• XLogP: 4.39
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.35
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide?

The IUPAC name of (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide (CID 163549155) is (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide.

What is the SMILES notation for (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide?

The canonical SMILES for (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide is C[C@]1(C(=O)NC23CC(CC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)Oc2ccc(Cl)cc2C1O.

What is the InChIKey of (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide?

The InChIKey is YDUGFVXYBTWWLU-DXAUUZJXSA-N. The full InChI is InChI=1S/C24H22Cl2FNO5/c1-22(20(30)16-6-13(25)2-5-19(16)33-22)21(31)28-24-10-23(11-24,12-24)8-14(29)9-32-15-3-4-17(26)18(27)7-15/h2-7,20,30H,8-12H2,1H3,(H,28,31)/t20?,22-,23?,24?/m0/s1.

What are the key properties of (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide?

(2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide has a molecular weight of 494.35 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 163549155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).