[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C22H23FN4O4 — CID 55427532

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23FN4O4/c1-14(22(29)24-17-8-10-18(11-9-17)27(2)3)30-20(28)13-12-19-25-21(26-31-19)15-4-6-16(23)7-5-15/h4-11,14H,12-13H2,1-3H3,(H,24,29)
InChIKeyVBURYVDTUNSLCY-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.44
Rot. Bonds8

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55427532) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55427532
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23FN4O4/c1-14(22(29)24-17-8-10-18(11-9-17)27(2)3)30-20(28)13-12-19-25-21(26-31-19)15-4-6-16(23)7-5-15/h4-11,14H,12-13H2,1-3H3,(H,24,29)
InChIKeyVBURYVDTUNSLCY-UHFFFAOYSA-N
XLogP3.44
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660120
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659190
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659685
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46826635
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46544722
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 9058981
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659220
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 55424879
N-[4-(dimethylamino)phenyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 110330622
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-yloxyphenyl)propanamide
CID 110330770
3-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 50832165
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660411

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55427532) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is VBURYVDTUNSLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-14(22(29)24-17-8-10-18(11-9-17)27(2)3)30-20(28)13-12-19-25-21(26-31-19)15-4-6-16(23)7-5-15/h4-11,14H,12-13H2,1-3H3,(H,24,29).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 426.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55427532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).