2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide

C17H21BrFN3O3 — CID 49032045

IUPAC2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide
SMILESCC(Oc1ccc(F)cc1Br)C(=O)NCCCc1nc(C(C)C)no1
InChIInChI=1S/C17H21BrFN3O3/c1-10(2)16-21-15(25-22-16)5-4-8-20-17(23)11(3)24-14-7-6-12(19)9-13(14)18/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,23)
InChIKeyAPXGJCMUEKSKOA-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.61
Rot. Bonds8

About 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide

2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide (PubChem CID 49032045) has the molecular formula C17H21BrFN3O3 and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide
PubChem CID49032045
Molecular FormulaC17H21BrFN3O3
Molecular Weight414.28 g/mol
Exact Mass413.08
IUPAC Name2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide
SMILESCC(Oc1ccc(F)cc1Br)C(=O)NCCCc1nc(C(C)C)no1
InChIInChI=1S/C17H21BrFN3O3/c1-10(2)16-21-15(25-22-16)5-4-8-20-17(23)11(3)24-14-7-6-12(19)9-13(14)18/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,23)
InChIKeyAPXGJCMUEKSKOA-UHFFFAOYSA-N
XLogP3.61
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431551
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42990443
2-(2-bromo-4-fluorophenoxy)-N-[4-(4-fluorophenoxy)butyl]propanamide
CID 55685733
N-(3-aminobutyl)-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119496943
2-(2-bromo-4-fluorophenoxy)-N-[2-(diethylamino)propyl]propanamide
CID 47040437
2-(2-bromo-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829559
2-(2-bromo-4-fluorophenoxy)-N-[(5-bromothiophen-2-yl)methyl]propanamide
CID 55690465
2-(2-bromo-4-fluorophenoxy)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 43077800
2-(2-bromo-4-fluorophenoxy)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 47041388
2-(2-bromo-5-fluorophenoxy)-N-pentylpropanamide
CID 81495069
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111230955
2-(2-bromo-4-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 43112360

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide (CID 49032045) is 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide is CC(Oc1ccc(F)cc1Br)C(=O)NCCCc1nc(C(C)C)no1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide?
The InChIKey is APXGJCMUEKSKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN3O3/c1-10(2)16-21-15(25-22-16)5-4-8-20-17(23)11(3)24-14-7-6-12(19)9-13(14)18/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,23).
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide?
2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide has a molecular weight of 414.28 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]propanamide is sourced from PubChem (CID 49032045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).