2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide

C31H35F2N3O3 — CID 171473870

About 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide

2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide (PubChem CID 171473870) has the molecular formula C31H35F2N3O3 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
• PubChem CID: 171473870
• Molecular Formula: C31H35F2N3O3
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.26
• IUPAC Name: 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
• SMILES: COc1cccc(-c2cccc(N(CC34CCC(c5nc(C)no5)(CC3)CC4)C(=O)CC3CC(F)(F)C3)c2)c1
• InChI: InChI=1S/C31H35F2N3O3/c1-21-34-28(39-35-21)30-12-9-29(10-13-30,11-14-30)20-36(27(37)15-22-18-31(32,33)19-22)25-7-3-5-23(16-25)24-6-4-8-26(17-24)38-2/h3-8,16-17,22H,9-15,18-20H2,1-2H3
• InChIKey: DCKKDEKSRGSQHD-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?

The IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide (CID 171473870) is 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide.

What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?

The canonical SMILES for 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide is COc1cccc(-c2cccc(N(CC34CCC(c5nc(C)no5)(CC3)CC4)C(=O)CC3CC(F)(F)C3)c2)c1.

What is the InChIKey of 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?

The InChIKey is DCKKDEKSRGSQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O3/c1-21-34-28(39-35-21)30-12-9-29(10-13-30,11-14-30)20-36(27(37)15-22-18-31(32,33)19-22)25-7-3-5-23(16-25)24-6-4-8-26(17-24)38-2/h3-8,16-17,22H,9-15,18-20H2,1-2H3.

What are the key properties of 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?

2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide has a molecular weight of 535.64 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide is sourced from PubChem (CID 171473870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).