N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C26H27ClFNO5 — CID 163480039

About N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 163480039) has the molecular formula C26H27ClFNO5 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• PubChem CID: 163480039
• Molecular Formula: C26H27ClFNO5
• Molecular Weight: 487.96 g/mol
• Exact Mass: 487.16
• IUPAC Name: N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• SMILES: Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@@H]4C[C@@](C)(O)c5cc(Cl)ccc5O4)(C2)C3)cc1F
• InChI: InChI=1S/C26H27ClFNO5/c1-15-3-5-17(8-19(15)28)33-11-23(31)29-26-12-25(13-26,14-26)9-20(30)22-10-24(2,32)18-7-16(27)4-6-21(18)34-22/h3-8,22,32H,9-14H2,1-2H3,(H,29,31)/t22-,24+,25?,26?/m0/s1
• InChIKey: ZHILXFUWRLHWMM-AVZIXUTMSA-N
• XLogP: 4.22
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.96
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The IUPAC name of N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 163480039) is N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

What is the SMILES notation for N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The canonical SMILES for N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC23CC(CC(=O)[C@@H]4C[C@@](C)(O)c5cc(Cl)ccc5O4)(C2)C3)cc1F.

What is the InChIKey of N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The InChIKey is ZHILXFUWRLHWMM-AVZIXUTMSA-N. The full InChI is InChI=1S/C26H27ClFNO5/c1-15-3-5-17(8-19(15)28)33-11-23(31)29-26-12-25(13-26,14-26)9-20(30)22-10-24(2,32)18-7-16(27)4-6-21(18)34-22/h3-8,22,32H,9-14H2,1-2H3,(H,29,31)/t22-,24+,25?,26?/m0/s1.

What are the key properties of N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide has a molecular weight of 487.96 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is sourced from PubChem (CID 163480039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).