N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C25H24F3NO5 — CID 163611546

About N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 163611546) has the molecular formula C25H24F3NO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• PubChem CID: 163611546
• Molecular Formula: C25H24F3NO5
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.16
• IUPAC Name: N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-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@H](O)c5cc(F)c(F)cc5O4)(C2)C3)cc1F
• InChI: InChI=1S/C25H24F3NO5/c1-13-2-3-14(4-16(13)26)33-9-23(32)29-25-10-24(11-25,12-25)8-20(31)22-7-19(30)15-5-17(27)18(28)6-21(15)34-22/h2-6,19,22,30H,7-12H2,1H3,(H,29,32)/t19-,22-,24?,25?/m0/s1
• InChIKey: ZCQBYXZUGCUNQD-BYTWGRQSSA-N
• XLogP: 3.67
• 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	475.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The IUPAC name of N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 163611546) is N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-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,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The canonical SMILES for N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-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@H](O)c5cc(F)c(F)cc5O4)(C2)C3)cc1F.

What is the InChIKey of N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The InChIKey is ZCQBYXZUGCUNQD-BYTWGRQSSA-N. The full InChI is InChI=1S/C25H24F3NO5/c1-13-2-3-14(4-16(13)26)33-9-23(32)29-25-10-24(11-25,12-25)8-20(31)22-7-19(30)15-5-17(27)18(28)6-21(15)34-22/h2-6,19,22,30H,7-12H2,1H3,(H,29,32)/t19-,22-,24?,25?/m0/s1.

What are the key properties of N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

N-[3-[2-[(2S,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide has a molecular weight of 475.46 g/mol, XLogP of 3.67, 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,4S)-6,7-difluoro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is sourced from PubChem (CID 163611546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).