N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide

C22H16F3NO4 — CID 53246107

IUPACN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
SMILESO=C(C[18F])N(Cc1cccc2c1OC(F)(F)O2)c1ccccc1Oc1ccccc1
InChIInChI=1S/C22H16F3NO4/c23-13-20(27)26(14-15-7-6-12-19-21(15)30-22(24,25)29-19)17-10-4-5-11-18(17)28-16-8-2-1-3-9-16/h1-12H,13-14H2/i23-1
InChIKeyYKOWRQVPUBPYPF-VNRZBHCFSA-N
MW414.37 g/mol
LogP5.30
Rot. Bonds6

About N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide

N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide (PubChem CID 53246107) has the molecular formula C22H16F3NO4 and a molecular weight of 414.37 g/mol. Its IUPAC name is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
PubChem CID53246107
Molecular FormulaC22H16F3NO4
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC NameN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
SMILESO=C(C[18F])N(Cc1cccc2c1OC(F)(F)O2)c1ccccc1Oc1ccccc1
InChIInChI=1S/C22H16F3NO4/c23-13-20(27)26(14-15-7-6-12-19-21(15)30-22(24,25)29-19)17-10-4-5-11-18(17)28-16-8-2-1-3-9-16/h1-12H,13-14H2/i23-1
InChIKeyYKOWRQVPUBPYPF-VNRZBHCFSA-N
XLogP5.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-bromo-N-(2-phenoxyphenyl)acetamide
CID 71490575
2-fluoro-N-(2-phenoxyphenyl)-N-tridecylacetamide
CID 122591106
2-fluoro-N-hexyl-N-(2-phenoxyphenyl)acetamide
CID 122591136
1-[(2-methoxyphenyl)methyl]-1-(2-phenoxyphenyl)urea
CID 18407217
N-[(2,3-dimethoxyphenyl)methyl]-N-(2-phenoxyphenyl)acetamide
CID 71198512
(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
N-(5-chloro-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-fluoroacetamide
CID 122591164
(111C)methyl 2-[(N-acetyl-2-phenoxyanilino)methyl]benzoate
CID 11624963
N-(2-phenoxyphenyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 18407202
2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117303476
3-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 10867678
2-(N-acetyl-2-phenoxyanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 113179217

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide?
The IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide (CID 53246107) is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide.
What is the SMILES notation for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide?
The canonical SMILES for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide is O=C(C[18F])N(Cc1cccc2c1OC(F)(F)O2)c1ccccc1Oc1ccccc1.
What is the InChIKey of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide?
The InChIKey is YKOWRQVPUBPYPF-VNRZBHCFSA-N. The full InChI is InChI=1S/C22H16F3NO4/c23-13-20(27)26(14-15-7-6-12-19-21(15)30-22(24,25)29-19)17-10-4-5-11-18(17)28-16-8-2-1-3-9-16/h1-12H,13-14H2/i23-1.
What are the key properties of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide?
N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide has a molecular weight of 414.37 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide is sourced from PubChem (CID 53246107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).