1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one

C22H24F2N4O4 — CID 67418232

IUPAC1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24F2N4O4/c1-21(2,3)20(29)27-22(10-5-11-25,14-6-4-7-16(12-14)28(30)31)32-19(26-27)17-13-15(23)8-9-18(17)24/h4,6-9,12-13H,5,10-11,25H2,1-3H3
InChIKeyYIBNNEMGWCHWNV-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.03
Rot. Bonds6

About 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 67418232) has the molecular formula C22H24F2N4O4 and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID67418232
Molecular FormulaC22H24F2N4O4
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24F2N4O4/c1-21(2,3)20(29)27-22(10-5-11-25,14-6-4-7-16(12-14)28(30)31)32-19(26-27)17-13-15(23)8-9-18(17)24/h4,6-9,12-13H,5,10-11,25H2,1-3H3
InChIKeyYIBNNEMGWCHWNV-UHFFFAOYSA-N
XLogP4.03
TPSA111.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one (CID 67418232) is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YIBNNEMGWCHWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4/c1-21(2,3)20(29)27-22(10-5-11-25,14-6-4-7-16(12-14)28(30)31)32-19(26-27)17-13-15(23)8-9-18(17)24/h4,6-9,12-13H,5,10-11,25H2,1-3H3.
What are the key properties of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 446.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67418232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).