methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate

C17H20FN3O4 — CID 39704791

IUPACmethyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)CCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H20FN3O4/c1-24-16(23)6-3-11-19-14(22)4-2-5-15-20-17(21-25-15)12-7-9-13(18)10-8-12/h7-10H,2-6,11H2,1H3,(H,19,22)
InChIKeyHRMHJAJMHKANON-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.27
Rot. Bonds9

About methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate

methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate (PubChem CID 39704791) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
PubChem CID39704791
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Namemethyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)CCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H20FN3O4/c1-24-16(23)6-3-11-19-14(22)4-2-5-15-20-17(21-25-15)12-7-9-13(18)10-8-12/h7-10H,2-6,11H2,1H3,(H,19,22)
InChIKeyHRMHJAJMHKANON-UHFFFAOYSA-N
XLogP2.27
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
N-(2-amino-2-methylpropyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119628613
N-(3-ethoxypropyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 94882682
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
N-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51310068
N-[2-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]furan-2-carboxamide
CID 55688084
4-fluoro-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 51064588
N-[2-(diethylamino)propyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55973374
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1-hydroxy-2-methylpropan-2-yl)butanamide
CID 110000563
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butanamide
CID 47087997

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate?
The IUPAC name of methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate (CID 39704791) is methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate.
What is the SMILES notation for methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate?
The canonical SMILES for methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate is COC(=O)CCCNC(=O)CCCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate?
The InChIKey is HRMHJAJMHKANON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-24-16(23)6-3-11-19-14(22)4-2-5-15-20-17(21-25-15)12-7-9-13(18)10-8-12/h7-10H,2-6,11H2,1H3,(H,19,22).
What are the key properties of methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate?
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate has a molecular weight of 349.36 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate is sourced from PubChem (CID 39704791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).