acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide

C23H17F2N3O6 — CID 153385918

IUPACacetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide
SMILESC#C.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cnoc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C21H15F2N3O6.C2H2/c22-21(23)30-15-8-4-7-12(18(15)31-21)17-13(10-25-32-17)20(29)26-14(16(27)19(24)28)9-11-5-2-1-3-6-11;1-2/h1-8,10,14H,9H2,(H2,24,28)(H,26,29);1-2H
InChIKeyOWAAKUPEXUIEFX-UHFFFAOYSA-N
MW469.40 g/mol
LogP2.31
Rot. Bonds7

About acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide

acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide (PubChem CID 153385918) has the molecular formula C23H17F2N3O6 and a molecular weight of 469.40 g/mol. Its IUPAC name is acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Nameacetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide
PubChem CID153385918
Molecular FormulaC23H17F2N3O6
Molecular Weight469.40 g/mol
Exact Mass469.11
IUPAC Nameacetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide
SMILESC#C.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cnoc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C21H15F2N3O6.C2H2/c22-21(23)30-15-8-4-7-12(18(15)31-21)17-13(10-25-32-17)20(29)26-14(16(27)19(24)28)9-11-5-2-1-3-6-11;1-2/h1-8,10,14H,9H2,(H2,24,28)(H,26,29);1-2H
InChIKeyOWAAKUPEXUIEFX-UHFFFAOYSA-N
XLogP2.31
TPSA133.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid
CID 155479028
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 118296365
N-(1-amino-1,2-dioxo-5-phenylpentan-3-yl)-5-pyridin-2-yl-1,2-oxazole-4-carboxamide
CID 153386152
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-bromobenzamide
CID 162475674
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylfuran-2-carboxamide
CID 142753560
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-5-phenyl-1,3-oxazole-4-carboxamide
CID 142317072
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 134397018
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide
CID 155479055
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
CID 155479157

Frequently Asked Questions

What is the IUPAC name of acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide?
The IUPAC name of acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide (CID 153385918) is acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide is C#C.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cnoc1-c1cccc2c1OC(F)(F)O2.
What is the InChIKey of acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide?
The InChIKey is OWAAKUPEXUIEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O6.C2H2/c22-21(23)30-15-8-4-7-12(18(15)31-21)17-13(10-25-32-17)20(29)26-14(16(27)19(24)28)9-11-5-2-1-3-6-11;1-2/h1-8,10,14H,9H2,(H2,24,28)(H,26,29);1-2H.
What are the key properties of acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide?
acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 469.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 153385918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).